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

• ChemBase ID: 79059
• Molecular Formular: C16H15NO
• Molecular Mass: 237.2964
• Monoisotopic Mass: 237.11536411
• SMILES: N#CCc1ccc(cc1)OCc1ccc(cc1)C
• Canonical SMILES: N#CCc1ccc(cc1)OCc1ccc(cc1)C
• InChI: InChI=1S/C16H15NO/c1-13-2-4-15(5-3-13)12-18-16-8-6-14(7-9-16)10-11-17/h2-9H,10,12H2,1H3
• InChIKey: HNTNMUACVLPQQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175135-33-8
• MDL Number: MFCD00067740
• PubChem SID: 162043822
• PubChem CID: 2774646

CALCULATED PROPERTIES

• Acid pKa: 14.222433
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7491663
• LogD (pH = 7.4): 3.7491663
• Log P: 3.7491663
• Molar Refractivity: 72.4619 cm^3
• Polarizability: 27.745907 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true