1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride

C22H28ClNO — CID 50853316

IUPAC1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride
SMILESCc1ccccc1C(O)(c1ccccc1C)C1CN2CCC1CC2.Cl
InChIInChI=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
InChIKeyWCYWFJOJKZCSAJ-UHFFFAOYSA-N
MW357.93 g/mol
LogP4.30
Rot. Bonds3

About 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride

1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride (PubChem CID 50853316) has the molecular formula C22H28ClNO and a molecular weight of 357.93 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride
PubChem CID50853316
Molecular FormulaC22H28ClNO
Molecular Weight357.93 g/mol
Exact Mass357.19
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride
SMILESCc1ccccc1C(O)(c1ccccc1C)C1CN2CCC1CC2.Cl
InChIInChI=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
InChIKeyWCYWFJOJKZCSAJ-UHFFFAOYSA-N
XLogP4.30
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl(diphenyl)methanol;iodomethane
CID 44655495
1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol
CID 89471751
1-(1-azabicyclo[2.2.1]heptan-3-yl)-1-(2-methylphenyl)-3-phenylpropan-1-ol
CID 123345006
2-(1-azabicyclo[2.2.2]octan-3-yl)-1-(4-fluorophenyl)-1-(2-methylphenyl)ethanol
CID 123644092
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-di(thiophen-3-yl)methanol
CID 95989111
2-[(3R)-3-[hydroxy-bis(2-methylphenyl)methyl]-1-azoniabicyclo[2.2.2]octan-1-yl]ethanol
CID 1394316
2-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1-phenylbutan-2-ol;molecular hydrogen
CID 159476095
1-azabicyclo[2.2.2]octan-3-ol;dihydrochloride
CID 141361926
(1S)-1-cyclopropyl-1-(2-methylphenyl)ethanol
CID 93311996
(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane
CID 100974214
N-[(1S)-1-(2-methylphenyl)ethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 81374392
2-[2-(1-azabicyclo[2.2.2]octan-3-yl)phenyl]-2-hydroxy-2-phenylacetic acid
CID 21185550

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride (CID 50853316) is 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride is Cc1ccccc1C(O)(c1ccccc1C)C1CN2CCC1CC2.Cl.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride?
The InChIKey is WCYWFJOJKZCSAJ-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride?
1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride has a molecular weight of 357.93 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl-bis(2-methylphenyl)methanol;hydrochloride is sourced from PubChem (CID 50853316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).