3-(methylamino)butanenitrile

• ChemBase ID: 270388
• Molecular Formular: C5H10N2
• Molecular Mass: 98.1463
• Monoisotopic Mass: 98.08439833
• SMILES: N#CCC(NC)C
• Canonical SMILES: CC(NC)CC#N
• InChI: InChI=1S/C5H10N2/c1-5(7-2)3-4-6/h5,7H,3H2,1-2H3
• InChIKey: XZFPBAZANKQKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)butanenitrile
• IUPAC Traditional name: 3-(methylamino)butanenitrile
• Synonyms: 3-(methylamino)butanenitrile

Database IDs

• MDL Number: MFCD12812140
• PubChem SID: 164326298
• PubChem CID: 12438035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4686792
• LogD (pH = 7.4): -0.73453724
• Log P: -0.0033585357
• Molar Refractivity: 28.8755 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%