2-amino-2,4-dimethylpentanenitrile hydrochloride

• ChemBase ID: 263992
• Molecular Formular: C7H15ClN2
• Molecular Mass: 162.6604
• Monoisotopic Mass: 162.09237617
• SMILES: N#CC(N)(CC(C)C)C.Cl
• Canonical SMILES: CC(CC(C#N)(N)C)C.Cl
• InChI: InChI=1S/C7H14N2.ClH/c1-6(2)4-7(3,9)5-8;/h6H,4,9H2,1-3H3;1H
• InChIKey: AYBWERCRAVPKAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2,4-dimethylpentanenitrile hydrochloride
• IUPAC Traditional name: 2-amino-2,4-dimethylpentanenitrile hydrochloride
• Synonyms: 2-amino-2,4-dimethylpentanenitrile hydrochloride

Database IDs

• MDL Number: MFCD13196223
• PubChem SID: 164319902
• PubChem CID: 45792468

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2796372
• LogD (pH = 7.4): 1.03664
• Log P: 1.1661136
• Molar Refractivity: 37.8635 cm^3
• Polarizability: 14.99472 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.693

Product Information

• Purity: 95%