3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane

• ChemBase ID: 261562
• Molecular Formular: C21H25NO
• Molecular Mass: 307.4293
• Monoisotopic Mass: 307.19361443
• SMILES: N1(C2CC(CC1CC2)OC(c1ccccc1)c1ccccc1)C
• Canonical SMILES: CN1C2CCC1CC(C2)OC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3
• InChIKey: GIJXKZJWITVLHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane
• IUPAC Traditional name: benztropine
• Synonyms: 3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane

Database IDs

• MDL Number: MFCD12913997
• PubChem SID: 164317472
• PubChem CID: 2344

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79359984
• LogD (pH = 7.4): 2.0576518
• Log P: 4.1854005
• Molar Refractivity: 94.2404 cm^3
• Polarizability: 37.30829 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.52

Product Information

• Purity: 95%