N-phenyl-1,2,3,4-tetrahydroquinoline-2-carboxamide

• ChemBase ID: 267972
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1C(C(=O)Nc2ccccc2)CCc2c1cccc2
• Canonical SMILES: O=C(C1CCc2c(N1)cccc2)Nc1ccccc1
• InChI: InChI=1S/C16H16N2O/c19-16(17-13-7-2-1-3-8-13)15-11-10-12-6-4-5-9-14(12)18-15/h1-9,15,18H,10-11H2,(H,17,19)
• InChIKey: CMJYOZDBTKNGBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-1,2,3,4-tetrahydroquinoline-2-carboxamide
• IUPAC Traditional name: N-phenyl-1,2,3,4-tetrahydroquinoline-2-carboxamide
• Synonyms: N-phenyl-1,2,3,4-tetrahydroquinoline-2-carboxamide

Database IDs

• MDL Number: MFCD09948291
• PubChem SID: 164323882
• PubChem CID: 24708653

CALCULATED PROPERTIES

• Acid pKa: 13.345107
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0546486
• LogD (pH = 7.4): 3.054721
• Log P: 3.0547225
• Molar Refractivity: 78.2696 cm^3
• Polarizability: 28.90644 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.836

Product Information

• Purity: 95%