2-cyclopropyl-2-(methylamino)propanenitrile

• ChemBase ID: 246021
• Molecular Formular: C7H12N2
• Molecular Mass: 124.18358
• Monoisotopic Mass: 124.10004839
• SMILES: C1(C(C#N)(NC)C)CC1
• Canonical SMILES: CNC(C1CC1)(C#N)C
• InChI: InChI=1S/C7H12N2/c1-7(5-8,9-2)6-3-4-6/h6,9H,3-4H2,1-2H3
• InChIKey: OZLQTEIBZXQTLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692525
• PubChem SID: 164301931
• PubChem CID: 43114993

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.036990806
• LogD (pH = 7.4): 0.74494886
• Log P: 0.76835316
• Molar Refractivity: 36.1579 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

• Hydrophobicity(logP): 0.021

Product Information

• Purity: 95%