4-amino-4-phenylbutanenitrile hydrochloride

• ChemBase ID: 241819
• Molecular Formular: C10H13ClN2
• Molecular Mass: 196.67662
• Monoisotopic Mass: 196.07672611
• SMILES: N#CCCC(c1ccccc1)N.Cl
• Canonical SMILES: NC(c1ccccc1)CCC#N.Cl
• InChI: InChI=1S/C10H12N2.ClH/c11-8-4-7-10(12)9-5-2-1-3-6-9;/h1-3,5-6,10H,4,7,12H2;1H
• InChIKey: GDSIKCDGBWGOLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-phenylbutanenitrile hydrochloride
• IUPAC Traditional name: 4-amino-4-phenylbutanenitrile hydrochloride
• Synonyms: 4-amino-4-phenylbutanenitrile hydrochloride

Database IDs

• MDL Number: MFCD22565934
• PubChem SID: 164297729
• PubChem CID: 71756887

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6940628
• LogD (pH = 7.4): -0.4078725
• Log P: 1.2203875
• Molar Refractivity: 48.7199 cm^3
• Polarizability: 19.080317 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.839

Product Information

• Purity: 95%