2-(3-hydroxyphenyl)-2-(phenylamino)acetonitrile

• ChemBase ID: 73617
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: N#CC(c1cccc(c1)O)Nc1ccccc1
• Canonical SMILES: N#CC(c1cccc(c1)O)Nc1ccccc1
• InChI: InChI=1S/C14H12N2O/c15-10-14(11-5-4-8-13(17)9-11)16-12-6-2-1-3-7-12/h1-9,14,16-17H
• InChIKey: KDZOTVHBVVFYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-2-(phenylamino)acetonitrile
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-2-(phenylamino)acetonitrile
• Synonyms: Anilino(3-hydroxyphenyl)acetonitrile; (3-Hydroxyphenyl)phenylaminoacetonitrile

Database IDs

• MDL Number: MFCD06245469
• PubChem SID: 162038536
• PubChem CID: 2771792

CALCULATED PROPERTIES

• Acid pKa: 9.356655
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6147602
• LogD (pH = 7.4): 2.6100762
• Log P: 2.6148202
• Molar Refractivity: 67.6545 cm^3
• Polarizability: 25.1908 Å^3
• Polar Surface Area: 56.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant