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

• ChemBase ID: 23039
• Molecular Formular: C16H16Cl2N2O2
• Molecular Mass: 339.21644
• Monoisotopic Mass: 338.05888312
• SMILES: C(=O)(Nc1c(cc(N)cc1)C)C(Oc1c(cc(cc1)Cl)Cl)C
• Canonical SMILES: Nc1ccc(c(c1)C)NC(=O)C(Oc1ccc(cc1Cl)Cl)C
• InChI: InChI=1S/C16H16Cl2N2O2/c1-9-7-12(19)4-5-14(9)20-16(21)10(2)22-15-6-3-11(17)8-13(15)18/h3-8,10H,19H2,1-2H3,(H,20,21)
• InChIKey: CUNVJMDHZKRWQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997272
• PubChem SID: 160986346
• PubChem CID: 46735816

CALCULATED PROPERTIES

• Acid pKa: 13.3664665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.1750035
• LogD (pH = 7.4): 4.1890264
• Log P: 4.189209
• Molar Refractivity: 90.7282 cm^3
• Polarizability: 34.00702 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