2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 84583
• Molecular Formular: C14H18BrNO
• Molecular Mass: 296.20282
• Monoisotopic Mass: 295.0571762
• SMILES: N1(C2C(Br)C(C1)CC2OC)Cc1ccccc1
• Canonical SMILES: COC1CC2C(C1N(C2)Cc1ccccc1)Br
• InChI: InChI=1S/C14H18BrNO/c1-17-12-7-11-9-16(14(12)13(11)15)8-10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3
• InChIKey: IYPLSDZKBBXDCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane
• Synonyms: 2-benzyl-7-bromo-6-methoxy-2-azabicyclo[2.2.1]heptane

Database IDs

• CAS Number: 175204-97-4
• MDL Number: MFCD00180701
• PubChem SID: 162071699
• PubChem CID: 562925

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.54904866
• LogD (pH = 7.4): 2.2712388
• Log P: 2.791179
• Molar Refractivity: 72.5628 cm^3
• Polarizability: 28.439407 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true