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

• ChemBase ID: 167146
• Molecular Formular: C16H16Cl2N2O
• Molecular Mass: 323.21704
• Monoisotopic Mass: 322.0639685
• SMILES: c1(cccc(c1Nc1c(cccc1)CC(=O)N(C)C)Cl)Cl
• Canonical SMILES: O=C(N(C)C)Cc1ccccc1Nc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H16Cl2N2O/c1-20(2)15(21)10-11-6-3-4-9-14(11)19-16-12(17)7-5-8-13(16)18/h3-9,19H,10H2,1-2H3
• InChIKey: YIZBTRDXJOFLIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2,6-dichlorophenyl)amino]phenyl}-N,N-dimethylacetamide
• IUPAC Traditional name: 2-{2-[(2,6-dichlorophenyl)amino]phenyl}-N,N-dimethylacetamide
• Synonyms: 2-[o-(2,6-Dichloroanilino)phenyl]-N,N-dimethylacetamide; 2-[(2,6-Dichlorophenyl)amino]-N,N-dimethylbenzeneacetamide

Database IDs

• CAS Number: 21789-06-0
• PubChem SID: 162261279
• PubChem CID: 12884230

CALCULATED PROPERTIES

• Acid pKa: 16.414867
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8994188
• LogD (pH = 7.4): 3.8994188
• Log P: 3.8994188
• Molar Refractivity: 87.077 cm^3
• Polarizability: 33.382355 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D435805

Diclofenac intermediate.