2-chloro-N-[(1-phenylcyclohexyl)methyl]acetamide

• ChemBase ID: 260612
• Molecular Formular: C15H20ClNO
• Molecular Mass: 265.7784
• Monoisotopic Mass: 265.12334195
• SMILES: C1(CNC(=O)CCl)(c2ccccc2)CCCCC1
• Canonical SMILES: ClCC(=O)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C15H20ClNO/c16-11-14(18)17-12-15(9-5-2-6-10-15)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,17,18)
• InChIKey: PBLCEEDHRQRCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(1-phenylcyclohexyl)methyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[(1-phenylcyclohexyl)methyl]acetamide
• Synonyms: 2-chloro-N-[(1-phenylcyclohexyl)methyl]acetamide

Database IDs

• MDL Number: MFCD17167093
• PubChem SID: 164316522
• PubChem CID: 50988897

CALCULATED PROPERTIES

• Acid pKa: 13.584707
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3568196
• LogD (pH = 7.4): 3.3568194
• Log P: 3.3568196
• Molar Refractivity: 74.3539 cm^3
• Polarizability: 29.195879 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 3.743

Product Information

• Purity: 95%