3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride

C16H22ClNO — CID 3067902

IUPAC3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride
SMILESC=C1N2CCC(CC2)C1(O)c1ccc(C)c(C)c1.Cl
InChIInChI=1S/C16H21NO.ClH/c1-11-4-5-15(10-12(11)2)16(18)13(3)17-8-6-14(16)7-9-17;/h4-5,10,14,18H,3,6-9H2,1-2H3;1H
InChIKeyRHZMNUBJUBLWEN-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.15
Rot. Bonds1

About 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride

3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride (PubChem CID 3067902) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride
PubChem CID3067902
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride
SMILESC=C1N2CCC(CC2)C1(O)c1ccc(C)c(C)c1.Cl
InChIInChI=1S/C16H21NO.ClH/c1-11-4-5-15(10-12(11)2)16(18)13(3)17-8-6-14(16)7-9-17;/h4-5,10,14,18H,3,6-9H2,1-2H3;1H
InChIKeyRHZMNUBJUBLWEN-UHFFFAOYSA-N
XLogP3.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(Biphenyl-4-yl)-3-hydroxyquinuclidine
CID 9817140
2-Quinuclidinemethanol, alpha,alpha-diphenyl-
CID 3045613
3-Quinuclidinemethanol, alpha,alpha-bis(3,4-xylyl)-
CID 3044812
Piperidin-4-ol, 1,2,5-trimethyl-4-(2,5-dimethylphenyl)-
CID 550729
3-Biphenyl-3-yl-1-aza-bicyclo[2.2.2]octan-3-ol
CID 9925666
3-(4''-Fluoro-biphenyl-4-yl)-1-aza-bicyclo[2.2.2]octan-3-ol
CID 10357278
Bis(3,4-dimethylphenyl)((1s,4s)-quinuclidin-3-yl)methanol hydrochloride
CID 21422218
3-Quinuclidinol, 2-methylene-3-phenyl-, hydrochloride
CID 3067892
3-Quinuclidinol, 2-methylene-3-(o-tolyl)-, hydrochloride
CID 3067895
3-Quinuclidinol, 2-methylene-3-(p-tolyl)-, hydrochloride
CID 3067898
1-Methyl-2-methylidene-3-phenyl-1-azoniabicyclo[2.2.2]octan-3-ol chloride
CID 9550833
3-[4-(4-Phenylphenyl)phenyl]-1-azabicyclo[2.2.2]octan-3-ol
CID 44332022

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride?
The IUPAC name of 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride (CID 3067902) is 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride?
The canonical SMILES for 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride is C=C1N2CCC(CC2)C1(O)c1ccc(C)c(C)c1.Cl.
What is the InChIKey of 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride?
The InChIKey is RHZMNUBJUBLWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO.ClH/c1-11-4-5-15(10-12(11)2)16(18)13(3)17-8-6-14(16)7-9-17;/h4-5,10,14,18H,3,6-9H2,1-2H3;1H.
What are the key properties of 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride?
3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride has a molecular weight of 279.81 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-2-methylidene-1-azabicyclo[2.2.2]octan-3-ol;hydrochloride is sourced from PubChem (CID 3067902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).