CAS No.175591-22-7,(betaR,gammaR)-gamma-Ethyl-3-methoxy-N,N,beta-trimethylbenzenepropanamine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	175591-22-7
Name:	(betaR,gammaR)-gamma-Ethyl-3-methoxy-N,N,beta-trimethylbenzenepropanamine
Article Data:	21

Formula:	C₁₅H₂₅NO
Molecular Weight:	235.37
Synonyms:	(betaR,gammaR)-gamma-Ethyl-3-methoxy-N,N,beta-trimethylbenzenepropanamine;
Density:	0.927 g/cm³
Boiling Point:	308.9 °C at 760 mmHg
Flash Point:	91.2 °C
PSA:	12.47000
LogP:	3.38650

Synthetic route

: 1367879-28-4
(2R,3R)-3-(3-methoxyphenyl)-N,N,2-trimethylpent-4-en-1-amine

: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

Conditions

Conditions	Yield
With 5%-palladium/activated carbon; hydrogen In ethanol at 24℃; under 3750.38 Torr; for 22h;	99%
With hydrogen; 5%-palladium/activated carbon In methanol at 20℃; under 3375.34 Torr; for 16h;

: 1322723-68-1
(R),(R)-toluene-4-sulfonic acid 3-(3-methoxy-phenyl)-2-methyl-pentyl ester

: 506-59-2
N,N-dimethylammonium chloride

: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

Conditions

Conditions	Yield
Stage #1: N,N-dimethylammonium chloride With sodium hydroxide In dimethyl sulfoxide at 20 - 25℃; for 0.166667h; Stage #2: (R),(R)-toluene-4-sulfonic acid 3-(3-methoxy-phenyl)-2-methyl-pentyl ester In dimethyl sulfoxide at 50 - 55℃; for 2h;	95%

: 809282-20-0
(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methyl pentan-3-ol

: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

Conditions

Conditions	Yield
Stage #1: (2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methyl pentan-3-ol With methanesulfonic acid; sulfuric acid In tetrahydrofuran; cyclohexane at 25 - 78℃; for 3h; Stage #2: With palladium 10% on activated carbon; hydrogen In tetrahydrofuran; cyclohexane at 25 - 30℃; Autoclave; Inert atmosphere;	93.62%
Multi-step reaction with 2 steps 1.1: sulfuric acid / cyclohexane; tetrahydrofuran / 3 h / 25 - 80 °C 1.2: pH 8 - 9 2.1: hydrogen / palladium 10% on activated carbon / tetrahydrofuran / 25 - 30 °C / in an autoclave; Inert atmosphere 2.2: 0 - 5 °C / pH 9 - 10 View Scheme
Multi-step reaction with 2 steps 1: sulfuric acid / tetrahydrofuran; cyclohexane / 3 h / 25 - 78 °C 2: palladium 10% on activated carbon; hydrogen / tetrahydrofuran / 25 - 30 °C / Autoclave; Inert atmosphere View Scheme

: 1360589-13-4
(2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl 4-methylsulfonate

: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

Conditions

Conditions	Yield
Stage #1: (2S,3R)-1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-yl 4-methylsulfonate With hydrogen; palladium 10% on activated carbon In tetrahydrofuran at 25 - 30℃; in an autoclave; Inert atmosphere; Stage #2: With sodium hydroxide In water at 0 - 5℃; pH=9 - 10; Product distribution / selectivity;	91%
With palladium 10% on activated carbon; hydrogen In tetrahydrofuran at 25 - 30℃; Autoclave; Inert atmosphere;	91%

: 1322723-50-1
(βR,γR)-γ-ethyl-3-methoxy-β-methylbenzenepropanol

: 506-59-2
N,N-dimethylammonium chloride

: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

Conditions

Conditions	Yield
Stage #1: (βR,γR)-γ-ethyl-3-methoxy-β-methylbenzenepropanol With methanesulfonyl chloride; triethylamine In dichloromethane at 0℃; for 1h; Stage #2: N,N-dimethylammonium chloride In dichloromethane at 30℃; for 2h;	91%

: 1313374-09-2
(αR,βR)-β-ethyl-3-methoxy-N,N,α-trimethyl benzenepropanamide

: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

Conditions

Conditions	Yield
With lithium aluminium tetrahydride In tetrahydrofuran for 2h; Cooling with ice;	90%
Stage #1: (αR,βR)-β-ethyl-3-methoxy-N,N,α-trimethyl benzenepropanamide With lithium aluminium tetrahydride In tetrahydrofuran for 2h; Cooling with ice; Stage #2: With water; sodium hydroxide In tetrahydrofuran	90%
Stage #1: (αR,βR)-β-ethyl-3-methoxy-N,N,α-trimethyl benzenepropanamide With sodium bis(2-methoxyethoxy)aluminium dihydride In toluene for 1h; Inert atmosphere; Reflux; Stage #2: With sodium hydroxide In water; toluene at 20℃; for 0.5h; Cooling with ice;	84%
Stage #1: (αR,βR)-β-ethyl-3-methoxy-N,N,α-trimethyl benzenepropanamide With dimethylsulfide borane complex In tetrahydrofuran at 20 - 80℃; for 3h; Inert atmosphere; Stage #2: With methanol In tetrahydrofuran at 0 - 5℃; for 0.5h;

: (R)-3-(3-methoxyphenyl)-N,N,2-trimethylpent-3-en-1-amine

: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

Conditions

Conditions	Yield
With hydrogenchloride; hydrogen; palladium 10% on activated carbon In ethanol; water at 20℃; Inert atmosphere;	72%

: 50-00-0
formaldehyd

: (3S,4R)-4-(3-methoxyphenyl)-3-methylhexanoic acid

: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

Conditions

Conditions	Yield
With formic acid In water at 85℃; for 3h;	70%

: (R)-3-(3-methoxyphenyl)-N,N,2-trimethylpent-3-en-1-amine

A: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

B: (2R,3S)-1-dimethylamino-3-(3-methoxyphenyl)-2-methylpentane

Conditions

Conditions	Yield
Stage #1: (R)-3-(3-methoxyphenyl)-N,N,2-trimethylpent-3-en-1-amine With hydrogenchloride; hydrogen; 5%-palladium/activated carbon In ethanol; water under 750.075 - 3750.38 Torr; Stage #2: With sodium hydroxide; water In ethanol at 20℃; pH=10 - 12;

: C17H24F3NO3

: 175591-22-7
(βR,γR)-γ-ethyl-N,N,β-trimethyl-3-methoxybenzenepropanamine

Conditions

Conditions	Yield
Stage #1: C17H24F3NO3 With hydrogen; palladium 10% on activated carbon at 40℃; under 1520.1 Torr; for 4h; Stage #2: With sodium hydroxide; water at 20℃; for 0.166667h; Product distribution / selectivity;

Raw Materials

591-31-1

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Specification

The Benzenepropanamine, g-ethyl-3-methoxy-N,N,b-trimethyl-, (bR,gR)-, with the CAS registry number 175591-22-7, is also known as (betaR,gammaR)-gamma-Ethyl-3-methoxy-N,N,beta-trimethylbenzenepropanamine. This chemical's molecular formula is C₁₅H₂₅NO and molecular weight is 235.37. What's more, its IUPAC name and systematic name are the same which is called (2R,3R)-3-(3-Methoxyphenyl)-N,N,2-trimethylpentan-1-amine.

Physical properties about Benzenepropanamine, g-ethyl-3-methoxy-N,N,b-trimethyl-, (bR,gR)-: (1)ACD/LogP: 3.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/LogD (pH 7.4): 1.84; (5)ACD/BCF (pH 5.5):1; (6)ACD/BCF (pH 7.4): 4.84; (7)ACD/KOC (pH 5.5): 2.75; (8)ACD/KOC (pH 7.4): 28.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 12.47 Å²; (13)Index of Refraction: 1.494; (14)Molar Refractivity: 73.96 cm³; (15)Molar Volume: 253.6 cm³; (16)Surface Tension: 31.5 dyne/cm; (17)Density: 0.927 g/cm³; (18)Flash Point: 91.2 °C; (19)Enthalpy of Vaporization: 54.96 kJ/mol; (20)Boiling Point: 308.9 °C at 760 mmHg; (21)Vapour Pressure: 0.000661 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O(c1cc(ccc1)[C@H](CC)[C@@H](C)CN(C)C)C
(2) InChI: InChI=1/C15H25NO/c1-6-15(12(2)11-16(3)4)13-8-7-9-14(10-13)17-5/h7-10,12,15H,6,11H2,1-5H3/t12-,15+/m0/s1
(3) InChIKey: JKVBTSJLQLSTHJ-SWLSCSKDBI