3-(dimethylamino)-2-methylpropanenitrile

• ChemBase ID: 33391
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: N#CC(CN(C)C)C
• Canonical SMILES: CC(CN(C)C)C#N
• InChI: InChI=1S/C6H12N2/c1-6(4-7)5-8(2)3/h6H,5H2,1-3H3
• InChIKey: DVPWXHWDYIFFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(dimethylamino)-2-methylpropanenitrile
• IUPAC Traditional name: 3-(dimethylamino)-2-methylpropanenitrile
• Synonyms: 3-(Dimethylamino)-2-methylpropanenitrile

Database IDs

• MDL Number: MFCD09880532
• PubChem SID: 160996698
• PubChem CID: 13418379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1599593
• LogD (pH = 7.4): 0.30768734
• Log P: 0.50610065
• Molar Refractivity: 34.3259 cm^3
• Polarizability: 13.150498 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false