2-[benzyl(methyl)amino]acetonitrile

• ChemBase ID: 123999
• Molecular Formular: C10H12N2
• Molecular Mass: 160.21568
• Monoisotopic Mass: 160.10004839
• SMILES: N#CCN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1ccccc1)CC#N
• InChI: InChI=1S/C10H12N2/c1-12(8-7-11)9-10-5-3-2-4-6-10/h2-6H,8-9H2,1H3
• InChIKey: KUSXDIGALTYDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[benzyl(methyl)amino]acetonitrile
• IUPAC Traditional name: 2-[benzyl(methyl)amino]acetonitrile
• Synonyms: 2-(benzyl(methyl)amino)acetonitrile

Database IDs

• PubChem SID: 162218352
• PubChem CID: 353466

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.294325
• LogD (pH = 7.4): 1.4482135
• Log P: 1.4505748
• Molar Refractivity: 49.6646 cm^3
• Polarizability: 19.080751 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true