2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}-N,N-dimethylacetamide

• ChemBase ID: 167069
• Molecular Formular: C16H16Cl2N2O2
• Molecular Mass: 339.21644
• Monoisotopic Mass: 338.05888312
• SMILES: c1c(c(c(cc1O)Cl)Nc1c(cccc1)CC(=O)N(C)C)Cl
• Canonical SMILES: Oc1cc(Cl)c(c(c1)Cl)Nc1ccccc1CC(=O)N(C)C
• InChI: InChI=1S/C16H16Cl2N2O2/c1-20(2)15(22)7-10-5-3-4-6-14(10)19-16-12(17)8-11(21)9-13(16)18/h3-6,8-9,19,21H,7H2,1-2H3
• InChIKey: PHEVCOKHWYKTOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{2-[(2,6-dichloro-4-hydroxyphenyl)amino]phenyl}-N,N-dimethylacetamide
• Synonyms: 2-[(2,6-Dichloro-4-hydroxyphenyl)amino]-N,N-dimethyl-benzeneacetamide; 2-[2-(2',6'-Dichloro-4'-hydroxphenylamino)phenyl]-N,N-dimethylacetamide

Database IDs

• CAS Number: 698357-45-8
• PubChem SID: 162261202
• PubChem CID: 71315968

CALCULATED PROPERTIES

• Acid pKa: 8.611577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.595519
• LogD (pH = 7.4): 3.5701091
• Log P: 3.5958533
• Molar Refractivity: 89.0579 cm^3
• Polarizability: 34.02097 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Methanol
• Apperance: Pale Violet Solid
• Melting Point: 237°C