[ CAS No. 15297-33-3 ]

Name: 15297-33-3|(R)-N-Methyl-1-(naphthalen-1-yl)ethanamine|95%
Brand: Ambeed
SKU: A126148
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Quality Control of [ 15297-33-3 ]

COA NMR CNMR HPLC LC-MS

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Product Details of [ 15297-33-3 ]

CAS No. :	15297-33-3	MDL No. :	MFCD00137641
Formula :	C₁₃H₁₅N	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	N/A
M.W :	185.26 g/mol	Pubchem ID :	16213037
Synonyms :

Calculated chemistry of of [ 15297-33-3 ]

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.23
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.33
TPSA :	12.03 Å²

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) :	-5.34 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.54
Log Po/w (XLOGP3) :	2.94
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	3.18
Consensus Log Po/w :	2.91

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.24
Solubility :	0.107 mg/ml ; 0.000579 mol/l
Class :	Soluble
Log S (Ali) :	-2.85
Solubility :	0.259 mg/ml ; 0.0014 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.95
Solubility :	0.00209 mg/ml ; 0.0000113 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Safety of [ 15297-33-3 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 15297-33-3 ]

* 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.

Upstream synthesis route of [ 15297-33-3 ]
Downstream synthetic route of [ 15297-33-3 ]

[ 15297-33-3 ] Synthesis Path-Upstream 1~3

1
[ 71872-01-0 ]
[ 15297-33-3 ]

Reference： [1] Organic and Biomolecular Chemistry, 2015, vol. 13, # 21, p. 6082 - 6102
[2] Journal of Medicinal Chemistry, 2009, vol. 52, # 16, p. 5228 - 5240
[3] Journal of Organic Chemistry, 1998, vol. 63, # 6, p. 2022 - 2030

2
[ 15297-34-4 ]
[ 1310-73-2 ]
[ 15297-33-3 ]

Reference： [1] European Journal of Medicinal Chemistry, 2013, vol. 68, p. 482 - 496

3
[ 3886-70-2 ]
[ 15297-33-3 ]

Reference： [1] Journal of Organic Chemistry, 1998, vol. 63, # 6, p. 2022 - 2030
[2] European Journal of Medicinal Chemistry, 2013, vol. 68, p. 482 - 496
[3] Organic and Biomolecular Chemistry, 2015, vol. 13, # 21, p. 6082 - 6102
[4] European Journal of Organic Chemistry, 2018, vol. 2018, # 17, p. 1975 - 1983

[ 15297-33-3 ] Synthesis Path-Downstream 1~42

1
[ 15297-33-3 ]
2-(3-amino-propylamino)-<i>N</i>-methyl-<i>N</i>-(1-naphthalen-1-yl-ethyl)-acetamide; compound with trifluoro-acetic acid [ No CAS ]

Reference： [1]Journal of the American Chemical Society,2002,vol. 124,p. 10320 - 10335

2
[ 3886-70-2 ]
[ 15297-33-3 ]

Reference： [1]Journal of Organic Chemistry,1998,vol. 63,p. 2022 - 2030
[2]European Journal of Medicinal Chemistry,2013,vol. 68,p. 482 - 496
[3]Organic and Biomolecular Chemistry,2015,vol. 13,p. 6082 - 6102
[4]European Journal of Organic Chemistry,2018,vol. 2018,p. 1975 - 1983

3
[ 15297-33-3 ]
[ 100-52-7 ]
[ 135-19-3 ]
[ 1020168-34-6 ]

Reference： [1]Tetrahedron Asymmetry,2008,vol. 19,p. 612 - 617

4
[ 15297-33-3 ]
[ 18880-00-7 ]
[ 1200401-05-3 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In acetonitrile; for 2h;Reflux; Inert atmosphere;	General procedure: N-Methyl-1-(naphthalen-1-yl)ethanamine (8) (0.37g, 2.00mmol), N,N-diisopropylethylamine (0.39g, 3.02mmol), 1-(bromomethyl)-4-tert-butylbenzene (0.50g, 2.20mmol) and acetonitrile (5mL) were mixed and stirred at reflux under an N2-atmosphere for 2h. The solvent was then removed at reduced pressure and CH2Cl2 (5mL) was added. The dichloromethane phase was washed with water (5mL) and the water phase was back extracted with CH2Cl2 (3×5mL). The combined organic fractions were dried over Na2SO4, and concentrated in vacuum. The crude product was purified by silica-gel column chromatography. Alternatively, the purification was done by filtration through a short silica-gel column (pentane:EtOAc, 9:1), followed by precipitation as it hydrochloride salt by addition of HCl saturated ether. The solid material was washed with cold pentane. Alternatively, using 8·HCl the reaction was run similarly, but employing a 3-fold excess of N,N-diisopropylethylamine.

Reference： [1]Tetrahedron,2009,vol. 65,p. 9807 - 9813
[2]European Journal of Medicinal Chemistry,2013,vol. 68,p. 482 - 496

5
[ 118-90-1 ]
[ 15297-33-3 ]
[ 1208112-23-5 ]

Reference： [1]Journal of Medicinal Chemistry,2009,vol. 52,p. 5228 - 5240

6
[ 15297-33-3 ]
[ 589-15-1 ]
(R)-N-(4-bromobenzyl)-N-methyl-1-(naphthalen-1-yl)ethanamine [ No CAS ]