2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}-N,N-dimethylacetamide

• ChemBase ID: 167120
• Molecular Formular: C16H16Cl2N2O2
• Molecular Mass: 339.21644
• Monoisotopic Mass: 338.05888312
• SMILES: c1(ccc(c(c1)CC(=O)N(C)C)Nc1c(cccc1Cl)Cl)O
• Canonical SMILES: Oc1ccc(c(c1)CC(=O)N(C)C)Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H16Cl2N2O2/c1-20(2)15(22)9-10-8-11(21)6-7-14(10)19-16-12(17)4-3-5-13(16)18/h3-8,19,21H,9H2,1-2H3
• InChIKey: KKLOWCNSFNGZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{2-[(2,6-dichlorophenyl)amino]-5-hydroxyphenyl}-N,N-dimethylacetamide
• Synonyms: 2-[2-(2,6-Dichloro-phenylamino)-5-hydroxy-phenyl]-N,N-dimethylacetamide; 2-[(2,6-Dichlorophenyl)amino]-5-hydroxy-N,N-dimethyl-benzeneacetamide; 2-[(2',6'-Dichlorophenyl)amino]-5-hydroxyphenyl-N,N-dimethylacetamide

Database IDs

• CAS Number: 698357-97-0
• PubChem SID: 162261253
• PubChem CID: 29978130

CALCULATED PROPERTIES

• Acid pKa: 9.843549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5958335
• LogD (pH = 7.4): 3.5943003
• Log P: 3.5958533
• Molar Refractivity: 89.0579 cm^3
• Polarizability: 34.011623 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Ethyl Ether
• Apperance: White Powder