N-(butan-2-yl)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase ID: 266542
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: C(=O)(C1c2c(NC(C1)C)cccc2)NC(CC)C
• Canonical SMILES: CCC(NC(=O)C1CC(C)Nc2c1cccc2)C
• InChI: InChI=1S/C15H22N2O/c1-4-10(2)17-15(18)13-9-11(3)16-14-8-6-5-7-12(13)14/h5-8,10-11,13,16H,4,9H2,1-3H3,(H,17,18)
• InChIKey: RMFKCPZVZSAUNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-(sec-butyl)-1,2,3,4-tetrahydroquinoline-4-carboxamide
• Synonyms: N-(butan-2-yl)-2-methyl-1,2,3,4-tetrahydroquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD09932162
• PubChem SID: 164322452
• PubChem CID: 24693729

CALCULATED PROPERTIES

• Acid pKa: 15.986854
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2682607
• LogD (pH = 7.4): 2.282258
• Log P: 2.2824395
• Molar Refractivity: 75.2314 cm^3
• Polarizability: 28.52302 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.02

Product Information

• Purity: 95%