3-amino-2-methylpropanenitrile

• ChemBase ID: 268073
• Molecular Formular: C4H8N2
• Molecular Mass: 84.11972
• Monoisotopic Mass: 84.06874827
• SMILES: N#CC(CN)C
• Canonical SMILES: CC(C#N)CN
• InChI: InChI=1S/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3
• InChIKey: GDIMNXJSMJSDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methylpropanenitrile
• IUPAC Traditional name: 3-amino-2-methylpropanenitrile
• Synonyms: 3-amino-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD11651462
• PubChem SID: 164323983
• PubChem CID: 78947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6121771
• LogD (pH = 7.4): -0.9199358
• Log P: -0.30952767
• Molar Refractivity: 24.2566 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.712

Product Information

• Purity: 95%