2-amino-2-[4-(benzyloxy)phenyl]acetonitrile

• ChemBase ID: 259247
• Molecular Formular: C15H14N2O
• Molecular Mass: 238.28446
• Monoisotopic Mass: 238.11061308
• SMILES: N#CC(c1ccc(OCc2ccccc2)cc1)N
• Canonical SMILES: N#CC(c1ccc(cc1)OCc1ccccc1)N
• InChI: InChI=1S/C15H14N2O/c16-10-15(17)13-6-8-14(9-7-13)18-11-12-4-2-1-3-5-12/h1-9,15H,11,17H2
• InChIKey: WGTALOBHAWUYTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[4-(benzyloxy)phenyl]acetonitrile
• IUPAC Traditional name: 2-amino-2-[4-(benzyloxy)phenyl]acetonitrile
• Synonyms: 2-amino-2-[4-(benzyloxy)phenyl]acetonitrile

Database IDs

• MDL Number: MFCD09733959
• PubChem SID: 164315157
• PubChem CID: 16787200

CALCULATED PROPERTIES

• Acid pKa: 16.010195
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8224986
• LogD (pH = 7.4): 2.398084
• Log P: 2.4137046
• Molar Refractivity: 70.4164 cm^3
• Polarizability: 27.498951 Å^3
• Polar Surface Area: 59.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 2.048

Product Information

• Purity: 95%