4-phenylbicyclo[2.2.2]octan-1-amine

• ChemBase ID: 127377
• Molecular Formular: C14H19N
• Molecular Mass: 201.30736
• Monoisotopic Mass: 201.15174961
• SMILES: NC12CCC(c3ccccc3)(CC1)CC2
• Canonical SMILES: NC12CCC(CC1)(CC2)c1ccccc1
• InChI: InChI=1S/C14H19N/c15-14-9-6-13(7-10-14,8-11-14)12-4-2-1-3-5-12/h1-5H,6-11,15H2
• InChIKey: JXMVQBDHMBOHDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenylbicyclo[2.2.2]octan-1-amine
• IUPAC Traditional name: 4-phenylbicyclo[2.2.2]octan-1-amine
• Synonyms: EXP-561

Database IDs

• CAS Number: 10206-89-0
• PubChem SID: 162221698
• PubChem CID: 27697; 27696
• Chemspider ID: 25769
• Wikipedia Title: EXP-561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.24090435
• LogD (pH = 7.4): -0.06753485
• Log P: 2.7894864
• Molar Refractivity: 62.8107 cm^3
• Polarizability: 25.107878 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled