2-amino-3-phenylpropanenitrile

• ChemBase ID: 265016
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: N#CC(Cc1ccccc1)N
• Canonical SMILES: NC(Cc1ccccc1)C#N
• InChI: InChI=1S/C9H10N2/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5,9H,6,11H2
• InChIKey: AVXNAHRDJXOJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-phenylpropanenitrile
• IUPAC Traditional name: 2-amino-3-phenylpropanenitrile
• Synonyms: 2-amino-3-phenylpropanenitrile

Database IDs

• MDL Number: MFCD00797464
• PubChem SID: 164320926
• PubChem CID: 561384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3059085
• LogD (pH = 7.4): 1.1050286
• Log P: 1.135564
• Molar Refractivity: 44.0956 cm^3
• Polarizability: 17.236382 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 0.345

Product Information

• Purity: 95%