2-{4-[(2-aminophenyl)methoxy]phenyl}acetonitrile

• ChemBase ID: 259563
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N#CCc1ccc(OCc2c(N)cccc2)cc1
• Canonical SMILES: N#CCc1ccc(cc1)OCc1ccccc1N
• InChI: InChI=1S/C15H14N2O/c16-10-9-12-5-7-14(8-6-12)18-11-13-3-1-2-4-15(13)17/h1-8H,9,11,17H2
• InChIKey: KMSJZURABXHAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2-aminophenyl)methoxy]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(2-aminophenyl)methoxy]phenyl}acetonitrile
• Synonyms: 2-{4-[(2-aminophenyl)methoxy]phenyl}acetonitrile

Database IDs

• MDL Number: MFCD09807358
• PubChem SID: 164315473
• PubChem CID: 18069564

CALCULATED PROPERTIES

• Acid pKa: 14.222337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.403847
• LogD (pH = 7.4): 2.4067812
• Log P: 2.4068189
• Molar Refractivity: 72.1211 cm^3
• Polarizability: 27.106184 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 1.974

Product Information

• Purity: 95%