3-[benzyl(methyl)amino]propanenitrile

• ChemBase ID: 123882
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#CCCN(Cc1ccccc1)C
• Canonical SMILES: CN(Cc1ccccc1)CCC#N
• InChI: InChI=1S/C11H14N2/c1-13(9-5-8-12)10-11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3
• InChIKey: PRTAQXYGPJREAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[benzyl(methyl)amino]propanenitrile
• IUPAC Traditional name: 3-[benzyl(methyl)amino]propanenitrile
• Synonyms: 3-(benzyl(methyl)amino)propanenitrile

Database IDs

• PubChem SID: 162218235
• PubChem CID: 1629530

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4388973
• LogD (pH = 7.4): 1.6041883
• Log P: 1.6875875
• Molar Refractivity: 54.364 cm^3
• Polarizability: 20.927143 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true