4-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}aniline

• ChemBase ID: 14491
• Molecular Formular: C18H18N2
• Molecular Mass: 262.34892
• Monoisotopic Mass: 262.14699859
• SMILES: C12C(c3ccc(cc3)N)Nc3c(C1C=CC2)cccc3
• Canonical SMILES: Nc1ccc(cc1)C1Nc2ccccc2C2C1CC=C2
• InChI: InChI=1S/C18H18N2/c19-13-10-8-12(9-11-13)18-16-6-3-5-14(16)15-4-1-2-7-17(15)20-18/h1-5,7-11,14,16,18,20H,6,19H2
• InChIKey: BOWDFTQRMBLAGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}aniline
• IUPAC Traditional name: 4-{3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-4-yl}aniline
• Synonyms: 4-(3a,4,5,9b-Tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-phenylamine

Database IDs

• MDL Number: MFCD01208397
• PubChem SID: 160977798
• PubChem CID: 2900671

CALCULATED PROPERTIES

• Acid pKa: 18.78289
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1253238
• LogD (pH = 7.4): 3.1562994
• Log P: 3.1567085
• Molar Refractivity: 86.0812 cm^3
• Polarizability: 31.604853 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false