4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)aniline

• ChemBase ID: 23424
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1(C(=O)c2ccc(N)cc2)c2c(CCC1)cccc2
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C16H16N2O/c17-14-9-7-13(8-10-14)16(19)18-11-3-5-12-4-1-2-6-15(12)18/h1-2,4,6-10H,3,5,11,17H2
• InChIKey: KZYCNMIZJOEZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,2,3,4-tetrahydroquinoline-1-carbonyl)aniline
• IUPAC Traditional name: 4-(3,4-dihydro-2H-quinoline-1-carbonyl)aniline
• Synonyms: (4-Aminophenyl)[3,4-dihydro-1(2H)-quinolinyl]-methanone; (4-aminophenyl)(3,4-dihydroquinolin-1(2H)-yl)methanone; 4-[(1,2,3,4-tetrahydroquinolin-1-yl)carbonyl]aniline

Database IDs

• MDL Number: MFCD07359508
• PubChem SID: 160986731
• PubChem CID: 2984117

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5836754
• LogD (pH = 7.4): 2.5847147
• Log P: 2.584728
• Molar Refractivity: 77.3184 cm^3
• Polarizability: 28.878595 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212°C
• Hydrophobicity(logP): 2.323

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%