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

• ChemBase ID: 22706
• Molecular Formular: C14H12Cl2N2O
• Molecular Mass: 295.16388
• Monoisotopic Mass: 294.03266837
• SMILES: c1(C(=O)Nc2cc(N)ccc2C)c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(=O)Nc1cc(N)ccc1C
• InChI: InChI=1S/C14H12Cl2N2O/c1-8-2-4-10(17)7-13(8)18-14(19)11-5-3-9(15)6-12(11)16/h2-7H,17H2,1H3,(H,18,19)
• InChIKey: DZOPJSXNIISWNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00589915
• PubChem SID: 160986013
• PubChem CID: 677555

CALCULATED PROPERTIES

• Acid pKa: 12.503467
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.9456832
• LogD (pH = 7.4): 3.9575584
• Log P: 3.9577155
• Molar Refractivity: 80.9427 cm^3
• Polarizability: 29.618357 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