(3aR,4S,9bS)-4-phenyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-8-amine

• ChemBase ID: 28590
• Molecular Formular: C18H18N2
• Molecular Mass: 262.34892
• Monoisotopic Mass: 262.14699859
• SMILES: N1[C@@H]([C@H]2[C@@H](c3c1ccc(c3)N)C=CC2)c1ccccc1
• Canonical SMILES: Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](N2)c1ccccc1
• InChI: InChI=1S/C18H18N2/c19-13-9-10-17-16(11-13)14-7-4-8-15(14)18(20-17)12-5-2-1-3-6-12/h1-7,9-11,14-15,18,20H,8,19H2/t14-,15+,18+/m0/s1
• InChIKey: TYPNMGOVFQIUNI-HDMKZQKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,4S,9bS)-4-phenyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-8-amine
• IUPAC Traditional name: (3aR,4S,9bS)-4-phenyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinolin-8-amine
• Synonyms: (3AR,4S,9bS)-4-phenyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-amine

Database IDs

• MDL Number: MFCD10687395
• PubChem SID: 160991897
• PubChem CID: 28307730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6755059
• LogD (pH = 7.4): 3.14565
• Log P: 3.1567085
• Molar Refractivity: 86.0812 cm^3
• Polarizability: 31.603498 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