3-(1,2,3,4-tetrahydroquinolin-4-yl)propanamide

• ChemBase ID: 276857
• Molecular Formular: C12H16N2O
• Molecular Mass: 204.26824
• Monoisotopic Mass: 204.12626314
• SMILES: c12c(NCCC1CCC(=O)N)cccc2
• Canonical SMILES: NC(=O)CCC1CCNc2c1cccc2
• InChI: InChI=1S/C12H16N2O/c13-12(15)6-5-9-7-8-14-11-4-2-1-3-10(9)11/h1-4,9,14H,5-8H2,(H2,13,15)
• InChIKey: AMGFFQPAAFURSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroquinolin-4-yl)propanamide
• IUPAC Traditional name: 3-(1,2,3,4-tetrahydroquinolin-4-yl)propanamide
• Synonyms: 3-(1,2,3,4-tetrahydroquinolin-4-yl)propanamide

Database IDs

• MDL Number: MFCD19382310
• PubChem SID: 164332767
• PubChem CID: 54594380

CALCULATED PROPERTIES

• Acid pKa: 16.691036
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9543386
• LogD (pH = 7.4): 0.97912776
• Log P: 0.97945315
• Molar Refractivity: 61.4006 cm^3
• Polarizability: 22.993958 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.896

Product Information

• Purity: 95%