N-(4-aminophenyl)-2-(4-chloro-2-methylphenoxy)acetamide

• ChemBase ID: 22786
• Molecular Formular: C15H15ClN2O2
• Molecular Mass: 290.7448
• Monoisotopic Mass: 290.08220541
• SMILES: C(=O)(Nc1ccc(N)cc1)COc1c(cc(cc1)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)N)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H15ClN2O2/c1-10-8-11(16)2-7-14(10)20-9-15(19)18-13-5-3-12(17)4-6-13/h2-8H,9,17H2,1H3,(H,18,19)
• InChIKey: BYIQRNYXMXZEBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
• Synonyms: N-(4-Aminophenyl)-2-(4-chloro-2-methylphenoxy)-acetamide

Database IDs

• MDL Number: MFCD01612481
• PubChem SID: 160986093
• PubChem CID: 16789348

CALCULATED PROPERTIES

• Acid pKa: 12.792247
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0077524
• LogD (pH = 7.4): 3.016288
• Log P: 3.0163999
• Molar Refractivity: 81.4295 cm^3
• Polarizability: 30.248638 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false