N-(3-chloro-4-methylphenyl)-2-(cyclohexylamino)acetamide

• ChemBase ID: 16509
• Molecular Formular: C15H21ClN2O
• Molecular Mass: 280.79304
• Monoisotopic Mass: 280.13424098
• SMILES: c1(cc(c(cc1)C)Cl)NC(=O)CNC1CCCCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)C)CNC1CCCCC1
• InChI: InChI=1S/C15H21ClN2O/c1-11-7-8-13(9-14(11)16)18-15(19)10-17-12-5-3-2-4-6-12/h7-9,12,17H,2-6,10H2,1H3,(H,18,19)
• InChIKey: GBWTYBWEKQQWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-2-(cyclohexylamino)acetamide
• IUPAC Traditional name: N-(3-chloro-4-methylphenyl)-2-(cyclohexylamino)acetamide
• Synonyms: N-(3-Chloro-4-methyl-phenyl)-2-cyclohexylamino-acetamide

Database IDs

• MDL Number: MFCD02738277
• PubChem SID: 160979816
• PubChem CID: 237729

CALCULATED PROPERTIES

• Acid pKa: 13.538147
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.617842
• LogD (pH = 7.4): 2.1180031
• Log P: 3.6361434
• Molar Refractivity: 79.9155 cm^3
• Polarizability: 30.681093 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false