2-{[(4-methoxyphenyl)methyl]amino}acetonitrile

• ChemBase ID: 90721
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N(Cc1ccc(cc1)OC)CC#N
• Canonical SMILES: COc1ccc(cc1)CNCC#N
• InChI: InChI=1S/C10H12N2O/c1-13-10-4-2-9(3-5-10)8-12-7-6-11/h2-5,12H,7-8H2,1H3
• InChIKey: YLTXKLKHLKFNLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(4-methoxyphenyl)methyl]amino}acetonitrile
• IUPAC Traditional name: 2-{[(4-methoxyphenyl)methyl]amino}acetonitrile
• Synonyms: 4-{[(Cyanomethyl)amino]methyl}anisole; [(4-Methoxybenzyl)amino]acetonitrile

Database IDs

• CAS Number: 63086-28-2
• PubChem SID: 162077461
• PubChem CID: 9989760

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76782876
• LogD (pH = 7.4): 0.9077452
• Log P: 0.90985554
• Molar Refractivity: 50.8331 cm^3
• Polarizability: 19.734188 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant