2-(butylamino)-N-(2-chloro-6-methylphenyl)acetamide

• ChemBase ID: 130320
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: CCCCNCC(=O)Nc1c(cccc1Cl)C
• Canonical SMILES: CCCCNCC(=O)Nc1c(C)cccc1Cl
• InChI: InChI=1S/C13H19ClN2O/c1-3-4-8-15-9-12(17)16-13-10(2)6-5-7-11(13)14/h5-7,15H,3-4,8-9H2,1-2H3,(H,16,17)
• InChIKey: VWYQKFLLGRBICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)-N-(2-chloro-6-methylphenyl)acetamide
• IUPAC Traditional name: butanilicaine
• Synonyms: Butanilicaine

Database IDs

• CAS Number: 3785-21-5
• PubChem SID: 162224599
• PubChem CID: 22379
• CHEBI ID: 55518
• ATC CODE: N01BB05
• Chemspider ID: 21004
• Wikipedia Title: Butanilicaine

CALCULATED PROPERTIES

• Acid pKa: 12.29596
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24570522
• LogD (pH = 7.4): 1.8527544
• Log P: 3.1607718
• Molar Refractivity: 72.7749 cm^3
• Polarizability: 27.740356 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true