3-((Isopropylamino)methyl)benzonitrile

Base Information

• Chemical Name: 3-((Isopropylamino)methyl)benzonitrile
• CAS No.: 90389-99-4
• Molecular Formula: C11H14N2
• Molecular Weight: 174.2423
• DSSTox Substance ID: DTXSID40238128
• Wikidata: Q83120386
• ChEMBL ID: CHEMBL1178165
• Mol file: 90389-99-4.mol

Synonyms:3-((isopropylamino)methyl)benzonitrile;90389-99-4;3-[(propan-2-ylamino)methyl]benzonitrile;3-(Isopropylamino-methyl)-benzonitrile;3-[(isopropylamino)methyl]benzonitrile;Benzonitrile, 3-(((1-methylethyl)amino)methyl)-;Benzonitrile, 3-[[(1-methylethyl)amino]methyl]-;SCHEMBL411143;CHEMBL1178165;DTXSID40238128;3-(Isopropylaminomethyl)benzonitrile;AKOS000151767;AM101548;FT-0726113;A1-03347;90389-65-4

Chemical Property of 3-((Isopropylamino)methyl)benzonitrile

Chemical Property:

• Vapor Pressure: 0.00531mmHg at 25°C
• Boiling Point: 274.7°C at 760 mmHg
• Flash Point: 120°C
• PSA: 35.82000
• Density: 1g/cm³
• LogP: 2.44718
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 174.115698455
• Heavy Atom Count: 13
• Complexity: 190

Purity/Quality:

3-((Isopropylamino)methyl)benzonitrile 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)NCC1=CC(=CC=C1)C#N

Technology Process of 3-((Isopropylamino)methyl)benzonitrile

There total 4 articles about 3-((Isopropylamino)methyl)benzonitrile 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: 92.0%

→ 3-[(isopropylamino)methyl]benzonitrile (90389-99-4)

Guidance literature:

Reference yield:

3-[(E)-Isopropylimino-methyl]-benzonitrile → 3-[(isopropylamino)methyl]benzonitrile (90389-99-4)

Guidance literature:

With sodium tetrahydroborate; In methanol; for 1h; Heating;

DOI:10.1021/jm00375a005

Reference yield:

3-Cyanobenzaldehyde (24964-64-5) → 3-[(isopropylamino)methyl]benzonitrile (90389-99-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 1 h / Ambient temperature

2: NaBH₄ / methanol / 1 h / Heating

With sodium tetrahydroborate; In methanol;

DOI:10.1021/jm00375a005

upstream raw materials:

3-Cyanobenzaldehyde

isopropylamine

m-(bromomethyl)benzonitrile

Downstream raw materials:

tert-butyl N-(3-cyanobenzyl)-N-isopropyl-beta-alaninate