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

• ChemBase ID: 23020
• Molecular Formular: C14H12Cl2N2O
• Molecular Mass: 295.16388
• Monoisotopic Mass: 294.03266837
• SMILES: c1(C(=O)Nc2c(cc(N)cc2)C)c(cc(cc1)Cl)Cl
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C14H12Cl2N2O/c1-8-6-10(17)3-5-13(8)18-14(19)11-4-2-9(15)7-12(11)16/h2-7H,17H2,1H3,(H,18,19)
• InChIKey: AVLCDKBDRHCMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03906883
• PubChem SID: 160986327
• PubChem CID: 960634

CALCULATED PROPERTIES

• Acid pKa: 12.283697
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9480374
• LogD (pH = 7.4): 3.9575868
• Log P: 3.9577155
• Molar Refractivity: 80.9427 cm^3
• Polarizability: 29.618105 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