2-methyl-N-(1,2,3,4-tetrahydroquinolin-5-yl)propanamide

• ChemBase ID: 239468
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N(C(=O)C(C)C)c1c2c(NCCC2)ccc1
• Canonical SMILES: CC(C(=O)Nc1cccc2c1CCCN2)C
• InChI: InChI=1S/C13H18N2O/c1-9(2)13(16)15-12-7-3-6-11-10(12)5-4-8-14-11/h3,6-7,9,14H,4-5,8H2,1-2H3,(H,15,16)
• InChIKey: SUGZBZCTLQOSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(1,2,3,4-tetrahydroquinolin-5-yl)propanamide
• IUPAC Traditional name: 2-methyl-N-(1,2,3,4-tetrahydroquinolin-5-yl)propanamide
• Synonyms: 2-methyl-N-(1,2,3,4-tetrahydroquinolin-5-yl)propanamide

Database IDs

• MDL Number: MFCD09805877
• PubChem SID: 164295378
• PubChem CID: 18069813

CALCULATED PROPERTIES

• Acid pKa: 14.057939
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.355478
• LogD (pH = 7.4): 2.410958
• Log P: 2.4117136
• Molar Refractivity: 68.2268 cm^3
• Polarizability: 24.74807 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.042

Product Information

• Purity: 95%