N-(3-bromo-2,6-dimethylphenyl)-2-(diethylamino)acetamide

• ChemBase ID: 162932
• Molecular Formular: C14H21BrN2O
• Molecular Mass: 313.23334
• Monoisotopic Mass: 312.0837253
• SMILES: c1cc(c(c(c1C)NC(=O)CN(CC)CC)C)Br
• Canonical SMILES: CCN(CC(=O)Nc1c(C)ccc(c1C)Br)CC
• InChI: InChI=1S/C14H21BrN2O/c1-5-17(6-2)9-13(18)16-14-10(3)7-8-12(15)11(14)4/h7-8H,5-6,9H2,1-4H3,(H,16,18)
• InChIKey: OWGUAZBPDHJLDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-bromo-2,6-dimethylphenyl)-2-(diethylamino)acetamide
• IUPAC Traditional name: N-(3-bromo-2,6-dimethylphenyl)-2-(diethylamino)acetamide
• Synonyms: N-(3-Bromo-2,6-dimethylphenyl)-2-(diethylamino)acetamide; 3-Bromo Lidocaine

Database IDs

• CAS Number: 1044658-01-6
• PubChem SID: 162257067
• PubChem CID: 69717818

CALCULATED PROPERTIES

• Acid pKa: 13.543683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3944694
• LogD (pH = 7.4): 3.110023
• Log P: 3.611666
• Molar Refractivity: 81.5524 cm^3
• Polarizability: 30.35194 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Oil

DETAILS

Toronto Research Chemicals - B684700

Intermediate in the preparation of hydroxylated Lidocaine metabolites.