4-(benzylamino)butanenitrile hydrochloride

• ChemBase ID: 249230
• Molecular Formular: C11H15ClN2
• Molecular Mass: 210.7032
• Monoisotopic Mass: 210.09237617
• SMILES: N#CCCCNCc1ccccc1.Cl
• Canonical SMILES: N#CCCCNCc1ccccc1.Cl
• InChI: InChI=1S/C11H14N2.ClH/c12-8-4-5-9-13-10-11-6-2-1-3-7-11;/h1-3,6-7,13H,4-5,9-10H2;1H
• InChIKey: MZJHLYULZSPGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzylamino)butanenitrile hydrochloride
• IUPAC Traditional name: 4-(benzylamino)butanenitrile hydrochloride
• Synonyms: 4-(benzylamino)butanenitrile hydrochloride

Database IDs

• PubChem SID: 164305140
• PubChem CID: 3014569

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.017213024
• Log P: 1.5932008
• Molar Refractivity: 53.8243 cm^3
• Polarizability: 20.927174 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4485347

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 1.543

Product Information

• Purity: 95%