2-chloro-N-(4-methylcyclohexyl)propanamide

• ChemBase ID: 253850
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: C(=O)(NC1CCC(CC1)C)C(Cl)C
• Canonical SMILES: CC1CCC(CC1)NC(=O)C(Cl)C
• InChI: InChI=1S/C10H18ClNO/c1-7-3-5-9(6-4-7)12-10(13)8(2)11/h7-9H,3-6H2,1-2H3,(H,12,13)
• InChIKey: LLZCJQSORRHCSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-methylcyclohexyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-methylcyclohexyl)propanamide
• Synonyms: 2-chloro-N-(4-methylcyclohexyl)propanamide

Database IDs

• MDL Number: MFCD09951762
• PubChem SID: 164309760
• PubChem CID: 24711841

CALCULATED PROPERTIES

• Acid pKa: 13.4253435
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3857853
• LogD (pH = 7.4): 2.385785
• Log P: 2.3857853
• Molar Refractivity: 54.1725 cm^3
• Polarizability: 21.462954 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.614

Product Information

• Purity: 95%