N-(3-amino-4-chlorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide

• ChemBase ID: 23137
• Molecular Formular: C15H14Cl2N2O2
• Molecular Mass: 325.18986
• Monoisotopic Mass: 324.04323306
• SMILES: c1(cc(NC(=O)COc2c(cc(cc2)Cl)C)ccc1Cl)N
• Canonical SMILES: O=C(Nc1ccc(c(c1)N)Cl)COc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H14Cl2N2O2/c1-9-6-10(16)2-5-14(9)21-8-15(20)19-11-3-4-12(17)13(18)7-11/h2-7H,8,18H2,1H3,(H,19,20)
• InChIKey: KARAFZRCHYBDOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(4-chloro-2-methylphenoxy)acetamide

Database IDs

• MDL Number: MFCD09997321
• PubChem SID: 160986444
• PubChem CID: 28306619

CALCULATED PROPERTIES

• Acid pKa: 12.540737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6201649
• LogD (pH = 7.4): 3.6204379
• Log P: 3.6204445
• Molar Refractivity: 86.2343 cm^3
• Polarizability: 32.150974 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