N-(4-aminophenyl)-2-(2,4-dichlorophenoxy)acetamide

• ChemBase ID: 22709
• Molecular Formular: C14H12Cl2N2O2
• Molecular Mass: 311.16328
• Monoisotopic Mass: 310.02758299
• SMILES: c1(cc(ccc1OCC(=O)Nc1ccc(N)cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1)N)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H12Cl2N2O2/c15-9-1-6-13(12(16)7-9)20-8-14(19)18-11-4-2-10(17)3-5-11/h1-7H,8,17H2,(H,18,19)
• InChIKey: SMSRTLLWGAGWBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-2-(2,4-dichlorophenoxy)acetamide
• IUPAC Traditional name: N-(4-aminophenyl)-2-(2,4-dichlorophenoxy)acetamide
• Synonyms: N-(4-Aminophenyl)-2-(2,4-dichlorophenoxy)acetamide

Database IDs

• MDL Number: MFCD09997118
• PubChem SID: 160986016
• PubChem CID: 28306328

CALCULATED PROPERTIES

• Acid pKa: 12.790573
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0992093
• LogD (pH = 7.4): 3.1069221
• Log P: 3.1070232
• Molar Refractivity: 81.1931 cm^3
• Polarizability: 30.415964 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