3-[(2-phenylethyl)amino]propanenitrile hydrochloride

• ChemBase ID: 14782
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: c1(CCNCCC#N)ccccc1.Cl
• Canonical SMILES: N#CCCNCCc1ccccc1.Cl
• InChI: InChI=1S/C11H14N2.ClH/c12-8-4-9-13-10-7-11-5-2-1-3-6-11;/h1-3,5-6,13H,4,7,9-10H2;1H
• InChIKey: KMUXQFIYRBVDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03900324
• PubChem SID: 160978089
• PubChem CID: 45074893

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