N-Benzyl-3-chloro-N-methylpropan-1-aminium

Base Information

• Chemical Name: N-Benzyl-3-chloro-N-methylpropan-1-aminium
• CAS No.: 3161-52-2
• Molecular Formula: C11H16 Cl N
• Molecular Weight: 197.708
• Hs Code.: 2921499090
• DSSTox Substance ID: DTXSID30953575
• Mol file: 3161-52-2.mol

Synonyms:DTXSID30953575;N-Benzyl-3-chloro-N-methylpropan-1-aminium

Chemical Property of N-Benzyl-3-chloro-N-methylpropan-1-aminium

Chemical Property:

• Vapor Pressure: 0.0153mmHg at 25°C
• Boiling Point: 256.5°Cat760mmHg
• PKA: 8.29±0.50(Predicted)
• Flash Point: 108.9°C
• PSA: 3.24000
• Density: g/cm³
• LogP: 2.74730
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 198.1049522
• Heavy Atom Count: 13
• Complexity: 121

Purity/Quality:

99% ^*data from raw suppliers

benzyl(3-chloropropyl)methylamine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C[NH+](CCCCl)CC1=CC=CC=C1

Technology Process of N-Benzyl-3-chloro-N-methylpropan-1-aminium

There total 5 articles about N-Benzyl-3-chloro-N-methylpropan-1-aminium which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 95.0%

1.3-chlorobromopropane (109-70-6) + benzyl-methyl-amine (103-67-3) → N-(3-chloropropyl)-N-methylbenzylamine (3161-52-2)

Guidance literature:

benzyl-methyl-amine; With potassium carbonate; In N,N-dimethyl-formamide; at 70 ℃; for 0.5h;

1.3-chlorobromopropane; In N,N-dimethyl-formamide; at 20 ℃; for 24h;

DOI:10.1016/j.ejmech.2014.10.053

Reference yield: 87.0%

3-(N-benzyl-N-methylamino)-propan-1-ol (5814-42-6) → N-(3-chloropropyl)-N-methylbenzylamine (3161-52-2)

Guidance literature:

With thionyl chloride; In chloroform; at 100 ℃; for 6h;

DOI:10.1021/acscatal.1c01199

Reference yield: 50.0%

1-bromo-3-chloropropane (BCP) + benzyl-methyl-amine (103-67-3) → N-(3-chloropropyl)-N-methylbenzylamine (3161-52-2)

Guidance literature:

With potassium carbonate; In cyclohexane;

upstream raw materials:

3-(N-benzyl-N-methylamino)-propan-1-ol

1.3-chlorobromopropane

benzyl-methyl-amine

Downstream raw materials:

N-Benzyldesipramine

3-[3-(N-benzyl-N-methylamino)propyl]benzo[d]oxazol-2(3H)-one

Refernces

• 1、 Donnier-Maréchal, Marion,Larchanché, Paul-Emmanuel,Le Broc, Delphine,Furman, Christophe,Carato, Pascal,Melnyk, Patricia. "Carboline- and phenothiazine-derivated heterocycles as potent SIGMA-1 protein ligands". . p. 198 - 206. Retrieved 2014/12/11.
• 2、 -. "COMPOUNDS, PHARMACEUTICAL COMPOSITION AND THEIR USE IN TREATING NEURODEGENERATIVE DISEASES". Page/Page column 32. . Retrieved 2016/05/02.