N-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide hydrochloride

• ChemBase ID: 268103
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: N1C(C(=O)Nc2cc(ccc2)C)CCc2c1cccc2.Cl
• Canonical SMILES: Cc1cccc(c1)NC(=O)C1CCc2c(N1)cccc2.Cl
• InChI: InChI=1S/C17H18N2O.ClH/c1-12-5-4-7-14(11-12)18-17(20)16-10-9-13-6-2-3-8-15(13)19-16;/h2-8,11,16,19H,9-10H2,1H3,(H,18,20);1H
• InChIKey: GLUHYPQWLULKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide hydrochloride
• IUPAC Traditional name: N-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide hydrochloride
• Synonyms: N-(3-methylphenyl)-1,2,3,4-tetrahydroquinoline-2-carboxamide hydrochloride

Database IDs

• MDL Number: MFCD16547720
• PubChem SID: 164324013
• PubChem CID: 47003220

CALCULATED PROPERTIES

• Acid pKa: 13.356897
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5680702
• LogD (pH = 7.4): 3.5681427
• Log P: 3.568144
• Molar Refractivity: 83.3108 cm^3
• Polarizability: 30.672472 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%