2-chloro-N-(2-ethyl-6-methylphenyl)-2-phenylacetamide

• ChemBase ID: 72428
• Molecular Formular: C17H18ClNO
• Molecular Mass: 287.78392
• Monoisotopic Mass: 287.10769188
• SMILES: N(C(=O)C(c1ccccc1)Cl)c1c(cccc1CC)C
• Canonical SMILES: CCc1cccc(c1NC(=O)C(c1ccccc1)Cl)C
• InChI: InChI=1S/C17H18ClNO/c1-3-13-11-7-8-12(2)16(13)19-17(20)15(18)14-9-5-4-6-10-14/h4-11,15H,3H2,1-2H3,(H,19,20)
• InChIKey: OOUORCJIBQFGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-ethyl-6-methylphenyl)-2-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-(2-ethyl-6-methylphenyl)-2-phenylacetamide
• Synonyms: 2-Chloro-N-(2-ethyl-6-methylphenyl)-2-phenylacetamide

Database IDs

• PubChem SID: 162104187
• PubChem CID: 5053278

CALCULATED PROPERTIES

• Acid pKa: 13.349522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.156141
• LogD (pH = 7.4): 5.1561403
• Log P: 5.156141
• Molar Refractivity: 84.7155 cm^3
• Polarizability: 31.989256 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT