N-(2,6-dimethylphenyl)(2H3)acetamide

• ChemBase ID: 167506
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1(cccc(c1NC(=O)C)C)C
• Canonical SMILES: CC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C10H13NO/c1-7-5-4-6-8(2)10(7)11-9(3)12/h4-6H,1-3H3,(H,11,12)
• InChIKey: NRPTXWYBRKRZES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)(^2H₃)acetamide
• IUPAC Traditional name: N-(2,6-dimethylphenyl)(^2H₃)acetamide
• Synonyms: 2',6'-Acetoxylidide-d3; 2',6'-Dimethylacetanilide-d3; N-Acetyl-2,6-dimethylaniline-d3; N-Acetyl-2,6-xylidine-d3; NSC 54130-d3; N-(2,6-Dimethylphenyl)acetamide-d3

Database IDs

• CAS Number: 1329834-68-5
• PubChem SID: 162261639
• PubChem CID: 71316123

CALCULATED PROPERTIES

• Acid pKa: 14.71827
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.237799
• LogD (pH = 7.4): 2.237799
• Log P: 2.237799
• Molar Refractivity: 51.0034 cm^3
• Polarizability: 18.739002 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D446682

Labelled Lidocaine (L397800) impurity.

REFERENCES

• Lepage, F., et al.: Eur. J. Med. Chem., 27, 581 (1992)
• Thummel, K., et al.: Drug Metab. Dispos., 21, 350 (1992)