N-(butan-2-yl)-2-methyl-decahydroquinoline-4-carboxamide

• ChemBase ID: 267161
• Molecular Formular: C15H28N2O
• Molecular Mass: 252.39562
• Monoisotopic Mass: 252.22016353
• SMILES: C(=O)(C1C2C(NC(C1)C)CCCC2)NC(CC)C
• Canonical SMILES: CCC(NC(=O)C1CC(C)NC2C1CCCC2)C
• InChI: InChI=1S/C15H28N2O/c1-4-10(2)17-15(18)13-9-11(3)16-14-8-6-5-7-12(13)14/h10-14,16H,4-9H2,1-3H3,(H,17,18)
• InChIKey: AWCPYUJDWBZFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-2-methyl-decahydroquinoline-4-carboxamide
• IUPAC Traditional name: 2-methyl-N-(sec-butyl)-decahydroquinoline-4-carboxamide
• Synonyms: N-(butan-2-yl)-2-methyl-decahydroquinoline-4-carboxamide

Database IDs

• MDL Number: MFCD16547539
• PubChem SID: 164323071
• PubChem CID: 47002944

CALCULATED PROPERTIES

• Acid pKa: 16.196213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.94104815
• LogD (pH = 7.4): -0.60089487
• Log P: 2.294359
• Molar Refractivity: 74.1176 cm^3
• Polarizability: 29.63688 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.524

Product Information

• Purity: 95%