2-methyl-3-(methylamino)propanenitrile

• ChemBase ID: 257660
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: N#CC(CNC)C
• Canonical SMILES: CC(C#N)CNC
• InChI: InChI=1S/C5H10N2/c1-5(3-6)4-7-2/h5,7H,4H2,1-2H3
• InChIKey: MDRIRFWZWGSGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-(methylamino)propanenitrile
• IUPAC Traditional name: 2-methyl-3-(methylamino)propanenitrile
• Synonyms: 2-methyl-3-(methylamino)propanenitrile

Database IDs

• CAS Number: 50840-30-7
• MDL Number: MFCD11505518
• PubChem SID: 164313570
• PubChem CID: 237546

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3840127
• LogD (pH = 7.4): -0.64979345
• Log P: 0.123052716
• Molar Refractivity: 29.0312 cm^3
• Polarizability: 11.307113 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.408

Product Information

• Purity: 95%