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

• ChemBase ID: 276859
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: c12c(NCCC1CCC(=O)NC)cccc2
• Canonical SMILES: CNC(=O)CCC1CCNc2c1cccc2
• InChI: InChI=1S/C13H18N2O/c1-14-13(16)7-6-10-8-9-15-12-5-3-2-4-11(10)12/h2-5,10,15H,6-9H2,1H3,(H,14,16)
• InChIKey: RZGCEEZYQYVLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382312
• PubChem SID: 164332769
• PubChem CID: 54594382

CALCULATED PROPERTIES

• Acid pKa: 16.290657
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1800077
• LogD (pH = 7.4): 1.2028303
• Log P: 1.2031292
• Molar Refractivity: 66.2973 cm^3
• Polarizability: 24.836952 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%