2-amino-4-methylpentanenitrile

• ChemBase ID: 255017
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N#CC(N)CC(C)C
• Canonical SMILES: NC(C#N)CC(C)C
• InChI: InChI=1S/C6H12N2/c1-5(2)3-6(8)4-7/h5-6H,3,8H2,1-2H3
• InChIKey: ROAHGHLLRAUFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09738948
• PubChem SID: 164310927
• PubChem CID: 13352438

CALCULATED PROPERTIES

• 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
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.47604164
• LogD (pH = 7.4): 0.6563444

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%