N-(4-amino-2-methylphenyl)-3,5-dichlorobenzamide

• ChemBase ID: 23513
• Molecular Formular: C14H12Cl2N2O
• Molecular Mass: 295.16388
• Monoisotopic Mass: 294.03266837
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)c1cc(cc(c1)Cl)Cl
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C14H12Cl2N2O/c1-8-4-12(17)2-3-13(8)18-14(19)9-5-10(15)7-11(16)6-9/h2-7H,17H2,1H3,(H,18,19)
• InChIKey: ZVPVPCIIIGPVDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-amino-2-methylphenyl)-3,5-dichlorobenzamide
• IUPAC Traditional name: N-(4-amino-2-methylphenyl)-3,5-dichlorobenzamide
• Synonyms: N-(4-Amino-2-methylphenyl)-3,5-dichlorobenzamide

Database IDs

• MDL Number: MFCD09043917
• PubChem SID: 160986820
• PubChem CID: 16771614

CALCULATED PROPERTIES

• Acid pKa: 12.484721
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9501038
• LogD (pH = 7.4): 3.9576154
• Log P: 3.9577155
• Molar Refractivity: 80.9427 cm^3
• Polarizability: 29.598906 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false