(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 176553
• Molecular Formular: C15H22N2
• Molecular Mass: 230.34858
• Monoisotopic Mass: 230.17829871
• SMILES: C1CC2[C@@H](CN1CC2)N[C@@H](c1ccccc1)C
• Canonical SMILES: C[C@H](c1ccccc1)N[C@@H]1CN2CCC1CC2
• InChI: InChI=1S/C15H22N2/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17/h2-6,12,14-16H,7-11H2,1H3/t12-,15-/m1/s1
• InChIKey: YUJLYFFNXJRLDW-IUODEOHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: (3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: [R-(R*,S*)]-N-(1-Phenylethyl)-1-azabicyclo[2.2.2]octan-3-amine Dihydrochloride; (3S)-N-[(1R)-1-Phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine Dihydrochloride

Database IDs

• CAS Number: 128311-06-8
• PubChem SID: 164232463
• PubChem CID: 10561467

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7628889
• LogD (pH = 7.4): -0.019679055
• Log P: 2.3238187
• Molar Refractivity: 71.6951 cm^3
• Polarizability: 28.5506 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P320825

Palonsetron intermediate.