3-[(2-phenylethyl)amino]propanenitrile

• ChemBase ID: 54834
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: c1cccc(c1)CCNCCC#N
• Canonical SMILES: N#CCCNCCc1ccccc1
• InChI: InChI=1S/C11H14N2/c12-8-4-9-13-10-7-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7,9-10H2
• InChIKey: LVHAIJJWSYXSLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-phenylethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(2-phenylethyl)amino]propanenitrile
• Synonyms: 3-[(2-Phenylethyl)amino]propanenitrile

Database IDs

• CAS Number: 1488-20-6
• MDL Number: MFCD01475816
• PubChem SID: 162059597
• PubChem CID: 3155309

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6593756
• LogD (pH = 7.4): 1.0503613
• Log P: 1.5932008
• Molar Refractivity: 53.8243 cm^3
• Polarizability: 20.850052 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false