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

• ChemBase ID: 28591
• Molecular Formular: C18H17BrN2
• Molecular Mass: 341.24498
• Monoisotopic Mass: 340.05751055
• SMILES: N1[C@@H]([C@H]2[C@@H](c3c1ccc(c3)N)C=CC2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)[C@H]1Nc2ccc(cc2[C@@H]2[C@H]1CC=C2)N
• InChI: InChI=1S/C18H17BrN2/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)16-10-13(20)8-9-17(16)21-18/h1-2,4-10,14-15,18,21H,3,20H2/t14-,15+,18+/m0/s1
• InChIKey: YCLVBFQSWVXAOH-HDMKZQKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10687396
• PubChem SID: 160991898
• PubChem CID: 28307731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.4689138
• LogD (pH = 7.4): 3.9153128
• Log P: 3.925461
• Molar Refractivity: 93.704 cm^3
• Polarizability: 34.211384 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