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

• ChemBase ID: 267678
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: N1C(C(=O)Nc2ccc(cc2)C)CCc2c1cccc2
• Canonical SMILES: O=C(C1CCc2c(N1)cccc2)Nc1ccc(cc1)C
• InChI: InChI=1S/C17H18N2O/c1-12-6-9-14(10-7-12)18-17(20)16-11-8-13-4-2-3-5-15(13)19-16/h2-7,9-10,16,19H,8,11H2,1H3,(H,18,20)
• InChIKey: GVKSJPKEASZXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09935095
• PubChem SID: 164323588
• PubChem CID: 24696437

CALCULATED PROPERTIES

• Acid pKa: 13.628719
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5680702
• LogD (pH = 7.4): 3.568143
• Log P: 3.568144
• Molar Refractivity: 83.3108 cm^3
• Polarizability: 30.672049 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.335

Product Information

• Purity: 95%