N-(1,2,3,4-tetrahydroquinolin-5-yl)butanamide hydrochloride

• ChemBase ID: 239090
• Molecular Formular: C13H19ClN2O
• Molecular Mass: 254.75576
• Monoisotopic Mass: 254.11859092
• SMILES: c12c(NC(=O)CCC)cccc1NCCC2.Cl
• Canonical SMILES: CCCC(=O)Nc1cccc2c1CCCN2.Cl
• InChI: InChI=1S/C13H18N2O.ClH/c1-2-5-13(16)15-12-8-3-7-11-10(12)6-4-9-14-11;/h3,7-8,14H,2,4-6,9H2,1H3,(H,15,16);1H
• InChIKey: PNOMPVMKZAMAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22378676
• PubChem SID: 164295000
• PubChem CID: 71756330

CALCULATED PROPERTIES

• Acid pKa: 14.197085
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2570033
• LogD (pH = 7.4): 2.3125396
• Log P: 2.313296
• Molar Refractivity: 68.2533 cm^3
• Polarizability: 24.748093 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 2.262

Product Information

• Purity: 95%