2-(cyclopropylamino)-2-methylpropanenitrile

• ChemBase ID: 235159
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: N#CC(NC1CC1)(C)C
• Canonical SMILES: N#CC(NC1CC1)(C)C
• InChI: InChI=1S/C7H12N2/c1-7(2,5-8)9-6-3-4-6/h6,9H,3-4H2,1-2H3
• InChIKey: SBWSWYVBEZGYLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06360131
• PubChem SID: 164291069
• PubChem CID: 2530247

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3810588
• LogD (pH = 7.4): 0.80101866
• Log P: 0.81014836
• Molar Refractivity: 36.1757 cm^3
• Polarizability: 14.26212 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): -0.069

Product Information

• Purity: 95%