3-[(1-phenylethyl)amino]propanenitrile

• ChemBase ID: 24342
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N#CCCNC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NCCC#N
• InChI: InChI=1S/C11H14N2/c1-10(13-9-5-8-12)11-6-3-2-4-7-11/h2-4,6-7,10,13H,5,9H2,1H3
• InChIKey: DNHYDVVIQFEOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-phenylethyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(1-phenylethyl)amino]propanenitrile
• Synonyms: 3-[(1-Phenylethyl)amino]propanenitrile

Database IDs

• MDL Number: MFCD08234521
• PubChem SID: 160987649
• PubChem CID: 20303803

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23342614
• LogD (pH = 7.4): 1.3825129
• Log P: 1.7211146
• Molar Refractivity: 53.4881 cm^3
• Polarizability: 20.926716 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false