2-{4-[(3-aminophenyl)methoxy]phenyl}acetonitrile

• ChemBase ID: 259518
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N#CCc1ccc(OCc2cc(N)ccc2)cc1
• Canonical SMILES: N#CCc1ccc(cc1)OCc1cccc(c1)N
• InChI: InChI=1S/C15H14N2O/c16-9-8-12-4-6-15(7-5-12)18-11-13-2-1-3-14(17)10-13/h1-7,10H,8,11,17H2
• InChIKey: LRBWIBWHERQMFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-aminophenyl)methoxy]phenyl}acetonitrile
• IUPAC Traditional name: 2-{4-[(3-aminophenyl)methoxy]phenyl}acetonitrile
• Synonyms: 2-{4-[(3-aminophenyl)methoxy]phenyl}acetonitrile

Database IDs

• MDL Number: MFCD09811014
• PubChem SID: 164315428
• PubChem CID: 20119932

CALCULATED PROPERTIES

• Acid pKa: 14.222431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.390815
• LogD (pH = 7.4): 2.4066136
• Log P: 2.4068189
• Molar Refractivity: 72.1211 cm^3
• Polarizability: 27.105856 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.024

Product Information

• Purity: 95%