1-azabicyclo[2.2.2]octan-3-ylbis(2-methylphenyl)methanol hydrochloride

• ChemBase ID: 53533
• Molecular Formular: C22H28ClNO
• Molecular Mass: 357.91682
• Monoisotopic Mass: 357.1859422
• SMILES: C(C1CN2CCC1CC2)(c1c(C)cccc1)(c1c(C)cccc1)O.Cl
• Canonical SMILES: Cc1ccccc1C(c1ccccc1C)(C1CN2CCC1CC2)O.Cl
• InChI: InChI=1S/C22H27NO.ClH/c1-16-7-3-5-9-19(16)22(24,20-10-6-4-8-17(20)2)21-15-23-13-11-18(21)12-14-23;/h3-10,18,21,24H,11-15H2,1-2H3;1H
• InChIKey: WCYWFJOJKZCSAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-azabicyclo[2.2.2]octan-3-ylbis(2-methylphenyl)methanol hydrochloride
• IUPAC Traditional name: 1-azabicyclo[2.2.2]octan-3-ylbis(2-methylphenyl)methanol hydrochloride
• Synonyms: 1-Azabicyclo[2.2.2]oct-3-yl[bis(2-methylphenyl)]-methanol hydrochloride

Database IDs

• CAS Number: 57734-70-0
• MDL Number: MFCD00467912
• PubChem SID: 162058296
• PubChem CID: 50853316

CALCULATED PROPERTIES

• Acid pKa: 13.193297
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.972726
• LogD (pH = 7.4): 2.5914218
• Log P: 4.144478
• Molar Refractivity: 100.317 cm^3
• Polarizability: 38.917774 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false