N-(4-Methylbenzyl)ethanamine

Base Information

• Chemical Name: N-(4-Methylbenzyl)ethanamine
• CAS No.: 39099-13-3
• Molecular Formula: C10H15 N
• Molecular Weight: 149.236
• Hs Code.: 2921499090
• DSSTox Substance ID: DTXSID40405873
• Nikkaji Number: J997.539J
• Wikidata: Q72476083
• Mol file: 39099-13-3.mol

Synonyms:N-(4-Methylbenzyl)ethanamine;39099-13-3;n-ethyl-p-methylbenzylamine;N-[(4-methylphenyl)methyl]ethanamine;N-Ethyl-4-methylbenzylamine;ETHYL[(4-METHYLPHENYL)METHYL]AMINE;MFCD00048519;Ethyl 4-methylbenzylamine;SCHEMBL631818;DTXSID40405873;AMY10576;AKOS000158760;DS-18498;SY045939;CS-0045363;EN300-32107;A873719

Chemical Property of N-(4-Methylbenzyl)ethanamine

Chemical Property:

• Boiling Point: 214.8±9.0 °C(Predicted)
• PKA: 10.00±0.10(Predicted)
• PSA: 12.03000
• Density: 0.910±0.06 g/cm3(Predicted)
• LogP: 2.53790
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 149.120449483
• Heavy Atom Count: 11
• Complexity: 93

Purity/Quality:

97% ^*data from raw suppliers

N-(4-Methylbenzyl)ethanamine ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCNCC1=CC=C(C=C1)C
• Uses: N-(4-Methylbenzyl)ethanamine is a useful reagent in the preparation of novel piperidine-?4-?carboxamide derivatives used as potential CCR5 inhibitors.

Technology Process of N-(4-Methylbenzyl)ethanamine

There total 9 articles about N-(4-Methylbenzyl)ethanamine 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: 83.0%

N-ethyl-4-methylbenzamide (26819-08-9) → N-(4-methylbenzyl)ethylamine hydrochloride (39099-13-3)

Guidance literature:

With 1,1,3,3-Tetramethyldisiloxane; (μ₃,η²,η³,η⁵-acenaphthylene)Ru(CO)7; In 1,2-dimethoxyethane; at 60 ℃; for 12h;

DOI:10.1021/jo070591c

Reference yield:

N-ethyl-4-methylbenzamide (26819-08-9) → 4-Methylbenzyl alcohol (589-18-4) + N-(4-methylbenzyl)ethylamine hydrochloride (39099-13-3)

Guidance literature:

With 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; In neat (no solvent); at 120 ℃; for 24h; Inert atmosphere; Sealed tube;

DOI:10.1002/bkcs.12438

Reference yield:

4-methyl-benzoyl chloride (874-60-2) → 4-Methylbenzyl alcohol (589-18-4) + N-(4-methylbenzyl)ethylamine hydrochloride (39099-13-3)

Guidance literature:

Multi-step reaction with 2 steps

1: triethylamine / dichloromethane / 0 - 25 °C

2: 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane / neat (no solvent) / 24 h / 120 °C / Inert atmosphere; Sealed tube

With triethylamine; 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane; In dichloromethane;

DOI:10.1002/bkcs.12438

upstream raw materials:

ethyl ester of p-toluenesulfonic acid

para-methylbenzylamine

Ethyl benzenesulfonate

ethyl chlorobenzene-p-sulphonate

Downstream raw materials:

ethyl-4-(fluoro-benzyl)-methyl-(4-methyl-benzyl)-ammonium; iodide

ethyl-(4-fluoro-benzyl)-(4-methyl-benzyl)-amine