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

• ChemBase ID: 267975
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: N1C(C(=O)Nc2c(C)cccc2)CCc2c1cccc2
• Canonical SMILES: O=C(C1CCc2c(N1)cccc2)Nc1ccccc1C
• InChI: InChI=1S/C17H18N2O/c1-12-6-2-4-8-14(12)19-17(20)16-11-10-13-7-3-5-9-15(13)18-16/h2-9,16,18H,10-11H2,1H3,(H,19,20)
• InChIKey: DAYVYCUSFZCEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09944945
• PubChem SID: 164323885
• PubChem CID: 24705536

CALCULATED PROPERTIES

• Acid pKa: 13.470919
• 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: 30.673027 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.685

Product Information

• Purity: 95%