2-amino-4-methylpentanenitrile hydrochloride

• ChemBase ID: 259718
• Molecular Formular: C6H13ClN2
• Molecular Mass: 148.63382
• Monoisotopic Mass: 148.07672611
• SMILES: N#CC(N)CC(C)C.Cl
• Canonical SMILES: NC(C#N)CC(C)C.Cl
• InChI: InChI=1S/C6H12N2.ClH/c1-5(2)3-6(8)4-7;/h5-6H,3,8H2,1-2H3;1H
• InChIKey: AEYTXGCLZAJPCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylpentanenitrile hydrochloride
• IUPAC Traditional name: 2-amino-4-methylpentanenitrile hydrochloride
• Synonyms: 2-amino-4-methylpentanenitrile hydrochloride

Database IDs

• MDL Number: MFCD11858127
• PubChem SID: 164315628
• PubChem CID: 13352439

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47604164
• LogD (pH = 7.4): 0.6563444
• Log P: 0.7333477
• Molar Refractivity: 33.1502 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%