N-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-5-carboxamide

• ChemBase ID: 252839
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(c1c2c(NCCC2)ccc1)NC(C)C
• Canonical SMILES: CC(NC(=O)c1cccc2c1CCCN2)C
• InChI: InChI=1S/C13H18N2O/c1-9(2)15-13(16)11-5-3-7-12-10(11)6-4-8-14-12/h3,5,7,9,14H,4,6,8H2,1-2H3,(H,15,16)
• InChIKey: DXKADNCPYJNZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)-1,2,3,4-tetrahydroquinoline-5-carboxamide
• IUPAC Traditional name: N-isopropyl-1,2,3,4-tetrahydroquinoline-5-carboxamide
• Synonyms: N-isopropyl-1,2,3,4-tetrahydroquinoline-5-carboxamide

Database IDs

• MDL Number: MFCD08691175
• PubChem SID: 164308749
• PubChem CID: 16227455

CALCULATED PROPERTIES

• Acid pKa: 15.496261
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7540263
• LogD (pH = 7.4): 1.7778678
• Log P: 1.7781805
• Molar Refractivity: 67.3049 cm^3
• Polarizability: 24.54061 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 2.088

Product Information

• Purity: 95%