N-(1,2,3,4-tetrahydroquinolin-3-yl)acetamide

• ChemBase ID: 241649
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1c2c(CC(NC(=O)C)C1)cccc2
• Canonical SMILES: CC(=O)NC1CNc2c(C1)cccc2
• InChI: InChI=1S/C11H14N2O/c1-8(14)13-10-6-9-4-2-3-5-11(9)12-7-10/h2-5,10,12H,6-7H2,1H3,(H,13,14)
• InChIKey: HCEIEGOMGWEGOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09810049
• PubChem SID: 164297559
• PubChem CID: 19697545

CALCULATED PROPERTIES

• Acid pKa: 15.943715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5558965
• LogD (pH = 7.4): 0.5673937
• Log P: 0.5675423
• Molar Refractivity: 56.6252 cm^3
• Polarizability: 21.151777 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.794

Product Information

• Purity: 95%