6-(butylamino)-N-(2,6-dimethylphenyl)hexanamide

• ChemBase ID: 163146
• Molecular Formular: C18H30N2O
• Molecular Mass: 290.4436
• Monoisotopic Mass: 290.23581359
• SMILES: c1ccc(c(c1C)NC(=O)CCCCCNCCCC)C
• Canonical SMILES: CCCCNCCCCCC(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C18H30N2O/c1-4-5-13-19-14-8-6-7-12-17(21)20-18-15(2)10-9-11-16(18)3/h9-11,19H,4-8,12-14H2,1-3H3,(H,20,21)
• InChIKey: KXUVXFMERBRLDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(butylamino)-N-(2,6-dimethylphenyl)hexanamide
• IUPAC Traditional name: 6-(butylamino)-N-(2,6-dimethylphenyl)hexanamide
• Synonyms: 6-(Butylamino)-N-(2,6-dimethylphenyl)hexanamide Hydrochloride

Database IDs

• PubChem SID: 162257281
• PubChem CID: 71314334

CALCULATED PROPERTIES

• Acid pKa: 14.5324545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2471787
• LogD (pH = 7.4): 1.4931217
• Log P: 4.4849596
• Molar Refractivity: 91.6677 cm^3
• Polarizability: 35.02333 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B690155

An impurity of Bupivacaine (B689560).