2-chloro-N-(cyclohexylmethyl)propanamide

• ChemBase ID: 233614
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: C(=O)(NCC1CCCCC1)C(Cl)C
• Canonical SMILES: CC(C(=O)NCC1CCCCC1)Cl
• InChI: InChI=1S/C10H18ClNO/c1-8(11)10(13)12-7-9-5-3-2-4-6-9/h8-9H,2-7H2,1H3,(H,12,13)
• InChIKey: MMDLAOWBVVETGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04626494
• PubChem SID: 164289524
• PubChem CID: 3830970

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.413779
• LogD (pH = 7.4): 2.4137788
• Log P: 2.413779
• Molar Refractivity: 54.3547 cm^3
• Polarizability: 21.462952 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.53576

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 2.714

Product Information

• Purity: 95%