2-chloro-N-(2,3-dimethylcyclohexyl)propanamide

• ChemBase ID: 233883
• Molecular Formular: C11H20ClNO
• Molecular Mass: 217.7356
• Monoisotopic Mass: 217.12334195
• SMILES: C(=O)(NC1C(C(CCC1)C)C)C(Cl)C
• Canonical SMILES: O=C(C(Cl)C)NC1CCCC(C1C)C
• InChI: InChI=1S/C11H20ClNO/c1-7-5-4-6-10(8(7)2)13-11(14)9(3)12/h7-10H,4-6H2,1-3H3,(H,13,14)
• InChIKey: NIRDDXXHNBLIBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2,3-dimethylcyclohexyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2,3-dimethylcyclohexyl)propanamide
• Synonyms: 2-chloro-N-(2,3-dimethylcyclohexyl)propanamide

Database IDs

• MDL Number: MFCD06335029
• PubChem SID: 164289793
• PubChem CID: 4987902

CALCULATED PROPERTIES

• Acid pKa: 13.496333
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7507582
• LogD (pH = 7.4): 2.750758
• Log P: 2.7507582
• Molar Refractivity: 58.6441 cm^3
• Polarizability: 23.29878 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 3.133

Product Information

• Purity: 95%