N-(4-amino-2-methylphenyl)-2-(2,4-dichlorophenoxy)acetamide

• ChemBase ID: 23026
• Molecular Formular: C15H14Cl2N2O2
• Molecular Mass: 325.18986
• Monoisotopic Mass: 324.04323306
• SMILES: N(c1c(cc(N)cc1)C)C(=O)COc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=C(Nc1ccc(cc1C)N)COc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C15H14Cl2N2O2/c1-9-6-11(18)3-4-13(9)19-15(20)8-21-14-5-2-10(16)7-12(14)17/h2-7H,8,18H2,1H3,(H,19,20)
• InChIKey: OEUNPRAZEICRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-2-(2,4-dichlorophenoxy)acetamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-2-(2,4-dichlorophenoxy)acetamide
• Synonyms: N-(4-Amino-2-methylphenyl)-2-(2,4-dichlorophenoxy) acetamide

Database IDs

• MDL Number: MFCD09997270
• PubChem SID: 160986333
• PubChem CID: 28306542

CALCULATED PROPERTIES

• Acid pKa: 12.795469
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6069694
• LogD (pH = 7.4): 3.6202705
• Log P: 3.6204445
• Molar Refractivity: 86.2343 cm^3
• Polarizability: 32.174053 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