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Chemistry
Organic Building Blocks
Benzene Compounds
phenylethyl
(1-Phenylethyl)(prop-2-en-1-yl)amine
Chemistry
Organic Building Blocks
Benzene Compounds
phenylethyl
benzyl

[ CAS No. 66896-61-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
HazMat Fee +

There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 66896-61-5
Chemical Structure| 66896-61-5
Structure of 66896-61-5 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 66896-61-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 66896-61-5 ]

SDS Specification
Alternatived Products of [ 66896-61-5 ]

Product Details of [ 66896-61-5 ]

CAS No. :66896-61-5 MDL No. :MFCD12165964
Formula : C11H15N Boiling Point : -
Linear Structure Formula :- InChI Key :GGNXWCWCESEPFK-UHFFFAOYSA-N
M.W : 161.24 Pubchem ID :2793834
Synonyms :

Calculated chemistry of [ 66896-61-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.27
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 52.96
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.62 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.6
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 2.69
Log Po/w (SILICOS-IT) : 2.7
Consensus Log Po/w : 2.51

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.42
Solubility : 0.613 mg/ml ; 0.0038 mol/l
Class : Soluble
Log S (Ali) : -2.23
Solubility : 0.945 mg/ml ; 0.00586 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0304 mg/ml ; 0.000189 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 66896-61-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P321-P363-P405-P501 UN#:2735
Hazard Statements:H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 66896-61-5 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 66896-61-5 ]

[ 66896-61-5 ] Synthesis Path-Downstream   1~29

  • 1
  • [ 16712-69-9 ]
  • [ 66896-61-5 ]
  • [ 66897-96-9 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
Reference： [1]Current Patent Assignee: UTSUNOMIYA UNIVERSITY - DE2744137, 1978, A1 [Chem.Abstr., 1978, vol. 89, # 42793][Chem.Abstr., 1978, vol. 89, # 42793]
  • 2
  • [ 609-60-9 ]
  • [ 66896-61-5 ]
  • [ 66897-93-6 ]
Reference： [1]Patent: DE2744137,1978,
    Chem.Abstr.,1978,vol. 89
  • 3
  • [ 19040-62-1 ]
  • [ 66896-61-5 ]
  • [ 66897-94-7 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
Reference： [1]Current Patent Assignee: UTSUNOMIYA UNIVERSITY - DE2744137, 1978, A1 [Chem.Abstr., 1978, vol. 89, # 42793][Chem.Abstr., 1978, vol. 89, # 42793]
  • 4
  • [ 98-60-2 ]
  • [ 66896-61-5 ]
  • [ 66897-98-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
Reference： [1]Current Patent Assignee: UTSUNOMIYA UNIVERSITY - DE2744137, 1978, A1 [Chem.Abstr., 1978, vol. 89, # 42793][Chem.Abstr., 1978, vol. 89, # 42793]
  • 5
  • [ 66896-61-5 ]
  • [ 98-09-9 ]
  • [ 66897-83-4 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
Reference： [1]Current Patent Assignee: UTSUNOMIYA UNIVERSITY - DE2744137, 1978, A1 [Chem.Abstr., 1978, vol. 89, # 42793][Chem.Abstr., 1978, vol. 89, # 42793]
  • 6
  • [ 66896-61-5 ]
  • [ 98-59-9 ]
  • [ 66897-95-8 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
Reference： [1]Current Patent Assignee: UTSUNOMIYA UNIVERSITY - DE2744137, 1978, A1 [Chem.Abstr., 1978, vol. 89, # 42793][Chem.Abstr., 1978, vol. 89, # 42793]
  • 7
  • [ 66896-61-5 ]
  • [ 98-68-0 ]
  • [ 66897-97-0 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide
Reference： [1]Current Patent Assignee: UTSUNOMIYA UNIVERSITY - DE2744137, 1978, A1 [Chem.Abstr., 1978, vol. 89, # 42793][Chem.Abstr., 1978, vol. 89, # 42793]
  • 8
  • [ 67-56-1 ]
  • [ 66896-61-5 ]
  • [ 140927-80-6 ]
  • (3,3-Dimethoxy-propyl)-(1-phenyl-ethyl)-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
1: 10.4% 2: 82.1% With copper dichloride at -10℃; for 72h;
23% With copper dichloride at 50℃;
Reference： [1]Lai, Jin-yu; shi, Xiao-xin; Dai, Li-xin [Journal of Organic Chemistry, 1992, vol. 57, # 12, p. 3485 - 3487]
[2]Lai, Jin-yu; shi, Xiao-xin; Dai, Li-xin [Journal of Organic Chemistry, 1992, vol. 57, # 12, p. 3485 - 3487]
  • 9
  • [ 64-17-5 ]
  • [ 66896-61-5 ]
  • [ 140927-81-7 ]
  • (3,3-Diethoxy-propyl)-(1-phenyl-ethyl)-amine [ No CAS ]
YieldReaction ConditionsOperation in experiment
88.8% With copper dichloride at -10℃; for 96h; Yields of byproduct given;
With copper dichloride at -10℃; for 96h; Yield given. Yields of byproduct given;
Reference： [1]Lai, Jin-yu; shi, Xiao-xin; Dai, Li-xin [Journal of Organic Chemistry, 1992, vol. 57, # 12, p. 3485 - 3487]
[2]Lai, Jin-yu; shi, Xiao-xin; Dai, Li-xin [Journal of Organic Chemistry, 1992, vol. 57, # 12, p. 3485 - 3487]
  • 10
  • [ 89820-22-4 ]
  • [ 66896-61-5 ]
  • Benzoic acid 4-[allyl-(1-phenyl-ethyl)-sulfamoyl]-phenyl ester [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate In acetone for 12h; Ambient temperature;
Reference： [1]Yoneyama; Ichizen; Omokawa; et al. [Agricultural and Biological Chemistry, 1984, vol. 48, # 2, p. 491 - 497]
  • 11
  • [ 217189-23-6 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
94% With hydrogenchloride; zinc at 80℃; for 1h;
Reference： [1]Davies, Stephen G.; Fox, John F.; Jones, Simon; Price, Anne J.; Sanz, Miguel A.; Sellers, Thomas G. R.; Smith, Andrew D.; Teixeira, Fatima C. [Journal of the Chemical Society. Perkin Transactions 1 (2001), 2002, # 15, p. 1757 - 1765]
  • 12
  • [ 816444-14-1 ]
  • [ 66896-61-5 ]
  • tert-butyl (1SR,2RS,3RS,αRS)-3-benzyl-2-(N-allyl-N-α-methylbenzylamino)cyclopentane-1-carboxylate [ No CAS ]
  • tert-butyl (1RS,2SR,3SR,αRS)-3-benzyl-2-(N-allyl-N-α-methylbenzylamino)cyclopentane-1-carboxylate [ No CAS ]
  • tert-butyl (1RS,2RS,3RS,αRS)-3-benzyl-2-(N-allyl-N-α-methylbenzylamino)cyclopentane-1-carboxylate [ No CAS ]
YieldReaction ConditionsOperation in experiment
Stage #1: N-(α-methylbenzyl)-2-propenylamine With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 0.5h; Stage #2: tert-butyl (RS)-3-benzyl-cyclopent-1-enecarboxylate In tetrahydrofuran; hexane at -78℃; Title compound not separated from byproducts;
Reference： [1]Davies, Stephen G.; Garner, A. Christopher; Long, Marcus J.C.; Smith, Andrew D.; Sweet, Miles J.; Withey, Jonathan M. [Organic and Biomolecular Chemistry, 2004, vol. 2, # 22, p. 3355 - 3362]
  • 13
  • [ 10341-75-0 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 4 steps 1.1: tBuOK / tetrahydrofuran / 0.33 h / 0 °C 1.2: 93 percent / tetrahydrofuran / 1 h / 20 °C 2.1: 83 percent / pyridine*BH3; aq. HCl / ethanol / 24 h / 0 - 20 °C 3.1: 53 percent / nBuLi / tetrahydrofuran; hexane / 1.5 h / -78 - 20 °C 4.1: 94 percent / Zn; aq. HCl / 1 h / 80 °C
Reference： [1]Davies, Stephen G.; Fox, John F.; Jones, Simon; Price, Anne J.; Sanz, Miguel A.; Sellers, Thomas G. R.; Smith, Andrew D.; Teixeira, Fatima C. [Journal of the Chemical Society. Perkin Transactions 1 (2001), 2002, # 15, p. 1757 - 1765]
  • 14
  • [ 76129-33-4 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 83 percent / pyridine*BH3; aq. HCl / ethanol / 24 h / 0 - 20 °C 2: 53 percent / nBuLi / tetrahydrofuran; hexane / 1.5 h / -78 - 20 °C 3: 94 percent / Zn; aq. HCl / 1 h / 80 °C
Reference： [1]Davies, Stephen G.; Fox, John F.; Jones, Simon; Price, Anne J.; Sanz, Miguel A.; Sellers, Thomas G. R.; Smith, Andrew D.; Teixeira, Fatima C. [Journal of the Chemical Society. Perkin Transactions 1 (2001), 2002, # 15, p. 1757 - 1765]
  • 15
  • [ 217189-22-5 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 53 percent / nBuLi / tetrahydrofuran; hexane / 1.5 h / -78 - 20 °C 2: 94 percent / Zn; aq. HCl / 1 h / 80 °C
Reference： [1]Davies, Stephen G.; Fox, John F.; Jones, Simon; Price, Anne J.; Sanz, Miguel A.; Sellers, Thomas G. R.; Smith, Andrew D.; Teixeira, Fatima C. [Journal of the Chemical Society. Perkin Transactions 1 (2001), 2002, # 15, p. 1757 - 1765]
  • 16
  • [ 66896-61-5 ]
  • N-allyl-N-(α-methylbenzyl)-4-hydroxybenzenesulfonamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: K2CO3 / acetone / 12 h / Ambient temperature 2: 20percent aq. KOH / 1 h / Heating
Reference： [1]Yoneyama; Ichizen; Omokawa; et al. [Agricultural and Biological Chemistry, 1984, vol. 48, # 2, p. 491 - 497]
  • 17
  • [ 35021-93-3 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
80% With C17H26N2O2S; trichlorosilane In tetrachloromethane at 0℃; for 24h; Inert atmosphere; optical yield given as %ee; enantioselective reaction;
68% Stage #1: N-(1-phenylethylidene)prop-2-en-1-amine With C21H39NPPd(1-)*C2F3O2(1-); phenylsilane In chloroform-d1 at 40℃; for 72h; Glovebox; Sealed tube; Stage #2: With water In chloroform-d1 Sealed tube; Glovebox; regioselective reaction;
With sodium tetrahydroborate In methanol at 0 - 20℃; for 12h; Inert atmosphere;
Reference： [1]Wang, Chao; Wu, Xinjun; Zhou, Li; Sun, Jian [Chemistry - A European Journal, 2008, vol. 14, # 29, p. 8789 - 8792]
[2]Tafazolian, Hosein; Schmidt, Joseph A.R. [Catalysis science and technology, 2016, vol. 6, # 3, p. 685 - 689]
[3]Wakchaure, Vijay N.; Kaib, Philip S. J.; Leutzsch, Markus; List, Benjamin [Angewandte Chemie - International Edition, 2015, vol. 54, # 40, p. 11852 - 11856][Angew. Chem., 2015, vol. 127, p. 12019 - 12023,5]
  • 18
  • [ 66896-61-5 ]
  • [ 407-25-0 ]
  • C13H14F3NO [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dichloromethane at 0 - 20℃; for 10h;
Reference： [1]Wang, Chao; Wu, Xinjun; Zhou, Li; Sun, Jian [Chemistry - A European Journal, 2008, vol. 14, # 29, p. 8789 - 8792]
  • 19
  • [ 107-18-6 ]
  • [ 618-36-0 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
96% With ammonium hexafluorophosphate; [Pt(η3-C3H5)(DPP-Xantphos)]PF6 In toluene; acetonitrile at 50℃; for 8h; Inert atmosphere;
Reference： [1]Location in patent: experimental part Mora, Guilhem; Piechaczyk, Olivier; Houdard, Romaric; Mezailles, Nicolas; Le Goff, Xavier-Frederic; Le Floch, Pascal [Chemistry - A European Journal, 2008, vol. 14, # 32, p. 10047 - 10057]
  • 20
  • [ 201230-82-2 ]
  • [ 106-95-6 ]
  • [ 618-36-0 ]
  • [ 92499-04-2 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; triphenylphosphine In tetrahydrofuran at 110℃; for 3h;
Reference： [1]Location in patent: experimental part Troisi, Luigino; Granito, Catia; Rosato, Francesca; Videtta, Valeria [Tetrahedron Letters, 2010, vol. 51, # 2, p. 371 - 373]
  • 21
  • [ 201230-82-2 ]
  • [ 107-05-1 ]
  • [ 618-36-0 ]
  • [ 1207294-28-7 ]
  • [ 92499-04-2 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
With palladium diacetate; triphenylphosphine In tetrahydrofuran at 110℃; for 3h;
Reference： [1]Location in patent: experimental part Troisi, Luigino; Granito, Catia; Rosato, Francesca; Videtta, Valeria [Tetrahedron Letters, 2010, vol. 51, # 2, p. 371 - 373]
  • 22
  • [ 13323-81-4 ]
  • [ 107-11-9 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
84% Stage #1: 1-Phenylethanol With 2,2,6,6-tetramethyl-piperidine-N-oxyl; [bis(acetoxy)iodo]benzene In dichloromethane for 16h; Stage #2: 1-amino-2-propene With sodium tris(acetoxy)borohydride In dichloromethane chemoselective reaction;
Reference： [1]Guerin, Claire; Bellosta, Veronique; Guillamot, Gerard; Cossy, Janine [Organic Letters, 2011, vol. 13, # 13, p. 3534 - 3537]
  • 23
  • [ 66896-61-5 ]
  • C11H15N [ No CAS ]
  • C11H15N [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triiron dodecarbonyl; potassium hydroxide In diethylene glycol dimethyl ether; water at 100℃; for 6h; Inert atmosphere; optical yield given as %de;
Reference： [1]Location in patent: experimental part Jennerjahn, Reiko; Jackstell, Ralf; Piras, Irene; Franke, Robert; Jiao, Haijun; Bauer, Matthias; Beller, Matthias [ChemSusChem, 2012, vol. 5, # 4, p. 734 - 739]
  • 24
  • [ 201230-82-2 ]
  • [ 66896-61-5 ]
  • [ 103724-84-1 ]
YieldReaction ConditionsOperation in experiment
80% With copper(II) dipivaloate; palladium dichloride; tricyclohexylphosphine; Trimethylacetic acid In N,N-dimethyl-formamide at 100℃; Schlenk technique;
Reference： [1]Li, Wu; Liu, Chao; Zhang, Heng; Ye, Keyin; Zhang, Guanghui; Zhang, Wangzheng; Duan, Zhengli; You, Shuli; Lei, Aiwen [Angewandte Chemie - International Edition, 2014, vol. 53, # 9, p. 2443 - 2446][Angew. Chem., 2014, vol. 126, # 9, p. 2475 - 2478,4]
  • 25
  • [ 24424-99-5 ]
  • [ 66896-61-5 ]
  • C16H23NO2 [ No CAS ]
YieldReaction ConditionsOperation in experiment
In dichloromethane at 20℃; for 2h; Inert atmosphere;
Reference： [1]Wakchaure, Vijay N.; Kaib, Philip S. J.; Leutzsch, Markus; List, Benjamin [Angewandte Chemie - International Edition, 2015, vol. 54, # 40, p. 11852 - 11856][Angew. Chem., 2015, vol. 127, p. 12019 - 12023,5]
  • 26
  • [ 108-98-5 ]
  • [ 66896-61-5 ]
  • C17H21NS [ No CAS ]
YieldReaction ConditionsOperation in experiment
58% With chloro(1,5-cyclooctadiene)rhodium(I) dimer; bis[2-(diphenylphosphino)phenyl] ether; lithium bromide In toluene at 80℃; for 24h; Sealed tube; Inert atmosphere; regioselective reaction;
Reference： [1]Kennemur, Jennifer L.; Kortman, Gregory D.; Hull, Kami L. [Journal of the American Chemical Society, 2016, vol. 138, # 36, p. 11914 - 11919]
  • 27
  • [ 98-86-2 ]
  • [ 107-11-9 ]
  • [ 66896-61-5 ]
YieldReaction ConditionsOperation in experiment
Stage #1: acetophenone; 1-amino-2-propene In dichloromethane at 20℃; Molecular sieve; Inert atmosphere; Stage #2: With sodium tetrahydroborate In methanol at 0 - 20℃; Inert atmosphere;
With glucose dehydrogenase; D-glucose; PIR-9; nicotinamide adenine dinucleotide phosphate In aq. buffer at 30 - 40℃; for 24h; Enzymatic reaction;
Reference： [1]Kennemur, Jennifer L.; Kortman, Gregory D.; Hull, Kami L. [Journal of the American Chemical Society, 2016, vol. 138, # 36, p. 11914 - 11919]
[2]Marshall, James R.; Yao, Peiyuan; Montgomery, Sarah L.; Finnigan, James D.; Thorpe, Thomas W.; Palmer, Ryan B.; Mangas-Sanchez, Juan; Duncan, Richard A. M.; Heath, Rachel S.; Graham, Kirsty M.; Cook, Darren J.; Charnock, Simon J.; Turner, Nicholas J. [Nature Chemistry, 2021, vol. 13, # 2, p. 140 - 148]
  • 28
  • [ 103-72-0 ]
  • [ 66896-61-5 ]
  • 1-allyl-3-phenyl-1-(1-phenylethyl)thiourea [ No CAS ]
YieldReaction ConditionsOperation in experiment
94% In acetonitrile at 0 - 20℃; for 4h; Inert atmosphere;
Reference： [1]Islam, Muhammad; Kariuki, Benson M.; Shafiq, Zahid; Wirth, Thomas; Ahmed, Nisar [European Journal of Organic Chemistry, 2019, vol. 2019, # 6, p. 1371 - 1376]
  • 29
  • [ 103-72-0 ]
  • [ 66896-61-5 ]
  • N-(3-(1-phenylethyl)-5-(((2,2,6,6-tetramethylpiperidin-1-yl)oxy)methyl)-thiazolidin-2-ylidene)aniline [ No CAS ]
  • 3-phenyl-1-(1-phenylethyl)-4-(((2,2,6,6-tetramethylpiperidin-1-yl)oxy)methyl)imidazolidine-2-thione [ No CAS ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: acetonitrile / 4 h / 0 - 20 °C / Inert atmosphere 2: N-benzyl-trimethylammonium hydroxide / acetonitrile; water / 1.53 h / 20 °C / Electrolysis; Flow reactor; Green chemistry
Reference： [1]Islam, Muhammad; Kariuki, Benson M.; Shafiq, Zahid; Wirth, Thomas; Ahmed, Nisar [European Journal of Organic Chemistry, 2019, vol. 2019, # 6, p. 1371 - 1376]

Tags: 66896-61-5 synthesis path| 66896-61-5 SDS| 66896-61-5 COA| 66896-61-5 purity| 66896-61-5 application| 66896-61-5 NMR| 66896-61-5 COA| 66896-61-5 structure

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phenylethyl
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