2-(methylamino)propanenitrile

• ChemBase ID: 263526
• Molecular Formular: C4H8N2
• Molecular Mass: 84.11972
• Monoisotopic Mass: 84.06874827
• SMILES: N#CC(NC)C
• Canonical SMILES: CC(C#N)NC
• InChI: InChI=1S/C4H8N2/c1-4(3-5)6-2/h4,6H,1-2H3
• InChIKey: MTKGPLGETVCLCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00045617
• PubChem SID: 164319436
• PubChem CID: 93083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.60517216
• LogD (pH = 7.4): -0.100532904
• Log P: -0.088182054
• Molar Refractivity: 24.2512 cm^3
• Polarizability: 9.464999 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.732

Product Information

• Purity: 95%