2-chloro-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide

• ChemBase ID: 253917
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C1(CCC(CC1)C)(N(C(=O)C(Cl)C)C)C#N
• Canonical SMILES: N#CC1(CCC(CC1)C)N(C(=O)C(Cl)C)C
• InChI: InChI=1S/C12H19ClN2O/c1-9-4-6-12(8-14,7-5-9)15(3)11(16)10(2)13/h9-10H,4-7H2,1-3H3
• InChIKey: LCYAQZNQZRMAOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide
• IUPAC Traditional name: 2-chloro-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide
• Synonyms: 2-chloro-N-(1-cyano-4-methylcyclohexyl)-N-methylpropanamide

Database IDs

• MDL Number: MFCD20233429
• PubChem SID: 164309827
• PubChem CID: 54592435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3735409
• LogD (pH = 7.4): 2.3735409
• Log P: 2.3735409
• Molar Refractivity: 64.1729 cm^3
• Polarizability: 25.004017 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.6

Product Information

• Purity: 95%