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

• ChemBase ID: 23355
• Molecular Formular: C16H16N2O
• Molecular Mass: 252.31104
• Monoisotopic Mass: 252.12626314
• SMILES: N1(C(=O)c2cc(N)ccc2)c2c(CCC1)cccc2
• Canonical SMILES: Nc1cccc(c1)C(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C16H16N2O/c17-14-8-3-6-13(11-14)16(19)18-10-4-7-12-5-1-2-9-15(12)18/h1-3,5-6,8-9,11H,4,7,10,17H2
• InChIKey: YRFLKTGGNRRKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07360687
• PubChem SID: 160986662
• PubChem CID: 2989355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5829415
• LogD (pH = 7.4): 2.5847054
• Log P: 2.584728
• Molar Refractivity: 77.3184 cm^3
• Polarizability: 28.879396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.323

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%