2-amino-N-[2,6-bis(2H3)methylphenyl]acetamide

• ChemBase ID: 169762
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: c1ccc(c(c1C)NC(=O)CN)C
• Canonical SMILES: NCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C10H14N2O/c1-7-4-3-5-8(2)10(7)12-9(13)6-11/h3-5H,6,11H2,1-2H3,(H,12,13)
• InChIKey: IXYVBZOSGGJWCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2,6-bis(^2H₃)methylphenyl]acetamide
• IUPAC Traditional name: 2-amino-N-[2,6-bis(^2H₃)methylphenyl]acetamide
• Synonyms: 2-Amino-N-(2,6-dimethylphenyl)acetamide-d6; 2-Amino-2',6'-acetoxylidide-d6; 2-Amino-2',6'-dimethylacetanilide-d6; Glycyl Xylidide-d6; N-Glycyl-2,6-xylidine-d6; Glycinexylidide-d6

Database IDs

• CAS Number: 1217098-46-8
• PubChem SID: 162263894
• PubChem CID: 45359006

CALCULATED PROPERTIES

• Acid pKa: 13.794416
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0593833
• LogD (pH = 7.4): 0.6350267
• Log P: 1.3136691
• Molar Refractivity: 54.3631 cm^3
• Polarizability: 20.419924 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - G625292

Labelled Lidocaine (L397800) metabolite.

REFERENCES

• De Martin, S., et al.: Clin. Pharmacol. Ther., 80, 597 (2006)
• Lienert, J., et al.: Environ. Sci. Technol., 41, 4471 (2006)