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[ CAS No. 2032-33-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 2032-33-9
Chemical Structure| 2032-33-9
Chemical Structure| 2032-33-9
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Product Details of [ 2032-33-9 ]

CAS No. :2032-33-9 MDL No. :MFCD00015197
Formula : C10H15N Boiling Point : -
Linear Structure Formula :- InChI Key :OUMBFMLKPJUWDQ-UHFFFAOYSA-N
M.W :149.23 Pubchem ID :74850
Synonyms :

Calculated chemistry of [ 2032-33-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.63
TPSA : 12.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 2.03
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.52
Consensus Log Po/w : 2.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.31
Solubility : 0.731 mg/ml ; 0.0049 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.14 mg/ml ; 0.00762 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.03
Solubility : 0.0139 mg/ml ; 0.0000931 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 2032-33-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280 UN#:N/A
Hazard Statements:H302+H312+H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2032-33-9 ]

* 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 [ 2032-33-9 ]

[ 2032-33-9 ] Synthesis Path-Downstream   1~79

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  • 2-acetamino-5-cyano-benzylbromide [ No CAS ]
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YieldReaction ConditionsOperation in experiment
EXAMPLE 87 2-Acetamino-N-benzyl-5-cyano-N-n-propyl-benzylamine, m.p. 109-111C, was prepared from 2-acetamino-5-cyano-benzyl bromide and N-n-propyl-benzylamine analogous to Example 25.
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  • N-benzyl-2-phenyl-N-propylacetamide [ No CAS ]
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  • 25
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  • 2-[3-(Benzyl-propyl-amino)-propyl]-5-nitro-isoindole-1,3-dione [ No CAS ]
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  • [ 125207-39-8 ]
  • 2-[4-(Benzyl-propyl-amino)-butyl]-5-nitro-isoindole-1,3-dione [ No CAS ]
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  • [ 133637-47-5 ]
  • 2-[5-(Benzyl-propyl-amino)-pentyl]-5-nitro-isoindole-1,3-dione [ No CAS ]
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  • C28H29NP(1+)*I(1-) [ No CAS ]
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YieldReaction ConditionsOperation in experiment
65% General procedure: The appropriate benzaldehydes (3.33 mmol) was dissolved in anhydrous methanol (20 ml) and cooled to 0 C under stirring. To this cold mixture of n-propylamine (0.39 ml, 6.66 mmol) was added dropwise and stirring was continued for 30 min at 0 C, then for 3 hr at ambient temp. The reaction mixture was again cooled to 0 C and NaBH4 (0.19 g, 5.0 mmol) was added in three portions at 10 min intervals. Then it was stirred at room temp for another 1 hr and the solvent was distilled to 1/3 of its original volume under vacuum. Cold water (5 ml) and NaHCO3 (0.28 g, 3.33 mmol) were added to the above concentrated solution, stirred for 10 min and extracted with methylene chloride (3 x 20 ml). Combined organic phases was dried over Na2SO4 and evaporated the solvent and dried under vacuum to get the compounds (1a-o).
Add benzaldehyde (1 g, 9.43 mmol) to a 50 mL single-mouth bottle.N-propylamine (1.4 mL, 14.15 mmol),5 mL of methanol and 2 drops of glacial acetic acidAfter stirring at room temperature for half an hour, sodium borohydride (180 mg, 4.74 mmol) was added under ice bath.Stir at room temperature overnight and complete the reaction by TLC.The reaction was quenched with saturated aqueous sodium carbonate and extracted with ethyl acetate.Dry over anhydrous sodium sulfate,Combine the organic solvent and spin dry,Crude product 1.2g,The yield was 84.8%.
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  • (4-Chloro-6-methyl-[1,3,5]triazin-2-yl)-(2,6-dimethyl-phenyl)-amine [ No CAS ]
  • N-Benzyl-N'-(2,6-dimethyl-phenyl)-6-methyl-N-propyl-[1,3,5]triazine-2,4-diamine [ No CAS ]
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  • N-Benzyl-6-methyl-N-propyl-N'-(2,4,6-trimethyl-phenyl)-[1,3,5]triazine-2,4-diamine [ No CAS ]
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  • (4-Chloro-6-methyl-[1,3,5]triazin-2-yl)-(2,6-diethyl-phenyl)-amine [ No CAS ]
  • N-Benzyl-N'-(2,6-diethyl-phenyl)-6-methyl-N-propyl-[1,3,5]triazine-2,4-diamine [ No CAS ]
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  • N-Benzyl-6-methyl-N-propyl-N'-p-tolyl-[1,3,5]triazine-2,4-diamine [ No CAS ]
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  • [ 200292-45-1 ]
  • Benzyl-(2-butyl-thieno[3,2-d]pyrimidin-4-yl)-propyl-amine [ No CAS ]
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  • Benzyl-propyl-dithiocarbamic acid methyl ester [ No CAS ]
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  • benzaldehyde propylimine [ No CAS ]
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  • 2-bromo-1-<3.4-dibenzyloxy-phenyl>-propanone-(1) [ No CAS ]
  • (1<i>RS</i>:2<i>SR</i>)-2-propylamino-1-(3.4-dihydroxy-phenyl)-propanol-(1) [ No CAS ]
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  • benzyl-[8-(2,4-dichloro-phenyl)-2-methyl-quinolin-4-yl]-propyl-amine [ No CAS ]
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  • benzyl-[2-methyl-8-(2,4,6-trimethyl-phenyl)-quinolin-4-yl]-propyl-amine [ No CAS ]
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  • 3-benzyl-1-(4-iodophenyl)-3-propyltriazene [ No CAS ]
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  • benzyl-[3-(6-dimethylamino-4-methyl-pyridin-3-yl)-2,5-dimethyl-pyrazolo[1,5-<i>a</i>]pyrimidin-7-yl]-propyl-amine [ No CAS ]
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  • benzyl-[3-(3-chloro-5-trifluoromethyl-pyridin-2-yl)-2,5-dimethyl-pyrazolo[1,5-<i>a</i>]pyrimidin-7-yl]-propyl-amine [ No CAS ]
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  • N-benzyl-N-(3,5-dimethyl-2-hydroxybenzyl)-n-propylamine [ No CAS ]
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  • [ 405878-88-8 ]
  • {5-[(Benzyl-propyl-amino)-methyl]-4-trifluoromethyl-thiazol-2-yl}-(2,4,6-trichloro-phenyl)-amine [ No CAS ]
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  • 2-ethyl-7-(2,4,6-trimethyl-phenyl)-6,7-dihydro-5<i>H</i>-imidazo[1,2-<i>a</i>]imidazole-3-carboxylic acid benzyl-propyl-amide [ No CAS ]
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  • [ 444336-02-1 ]
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  • benzyl-propyl-[2-trifluoromethyl-8-(2,4,6-trimethyl-phenyl)-8<i>H</i>-1,3a,8-triaza-cyclopenta[<i>a</i>]inden-3-ylmethyl]-amine [ No CAS ]
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  • 2-trifluoromethyl-8-(2,4,6-trimethyl-phenyl)-8<i>H</i>-1,3a,8-triaza-cyclopenta[<i>a</i>]indene-3-carboxylic acid benzyl-propyl-amide [ No CAS ]
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  • benzyl-[8-(2-chloro-4,6-dimethyl-phenyl)-2-methyl-8<i>H</i>-1,3a,7,8-tetraaza-cyclopenta[<i>a</i>]inden-3-ylmethyl]-propyl-amine [ No CAS ]
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  • benzyl-propyl-[2-trifluoromethyl-8-(2,4,6-trimethyl-phenyl)-8<i>H</i>-1,3a,8-triaza-cyclopenta[<i>a</i>]inden-3-ylmethyl]-amine [ No CAS ]
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  • Benzyl-propyl-trifluoromethyl-amine [ No CAS ]
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  • [ 193158-10-0 ]
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  • N-[2-(Benzyl-propyl-amino)-ethyl]-N-ethyl-4-oxo-4-(6-oxo-5,6-dihydro-benzo[e]pyrido[3,2-b][1,4]diazepin-11-yl)-butyramide [ No CAS ]
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  • 4-(3,4-Dimethoxy-phenyl)-2-propyl-1,4-dihydro-2H-isoquinolin-3-one [ No CAS ]
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