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

• ChemBase ID: 276860
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: c12c(NCCC1CCC(=O)NCC)cccc2
• Canonical SMILES: CCNC(=O)CCC1CCNc2c1cccc2
• InChI: InChI=1S/C14H20N2O/c1-2-15-14(17)8-7-11-9-10-16-13-6-4-3-5-12(11)13/h3-6,11,16H,2,7-10H2,1H3,(H,15,17)
• InChIKey: LCMZHJWGDKAQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382313
• PubChem SID: 164332770
• PubChem CID: 54594383

CALCULATED PROPERTIES

• Acid pKa: 16.220198
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.538753
• LogD (pH = 7.4): 1.5596639
• Log P: 1.5599372
• Molar Refractivity: 71.0459 cm^3
• Polarizability: 26.680462 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.461

Product Information

• Purity: 95%