3-(cyclopropylamino)-2-methylpropanenitrile

• ChemBase ID: 242829
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#CC(CNC1CC1)C
• Canonical SMILES: CC(C#N)CNC1CC1
• InChI: InChI=1S/C7H12N2/c1-6(4-8)5-9-7-2-3-7/h6-7,9H,2-3,5H2,1H3
• InChIKey: GQXBYZBVHKCIGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11651273
• PubChem SID: 164298739
• PubChem CID: 43242718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7145413
• LogD (pH = 7.4): 0.004410429
• Log P: 0.58861727
• Molar Refractivity: 36.2424 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.176

Product Information

• Purity: 95%