1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol

C23H29NO2 — CID 89471751

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol
SMILESCOc1ccc(CC(O)(c2ccccc2C)C2CN3CCC2CC3)cc1
InChIInChI=1S/C23H29NO2/c1-17-5-3-4-6-21(17)23(25,15-18-7-9-20(26-2)10-8-18)22-16-24-13-11-19(22)12-14-24/h3-10,19,22,25H,11-16H2,1-2H3
InChIKeyACFITLYRWPTBPT-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.78
Rot. Bonds5

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol

1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol (PubChem CID 89471751) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol
PubChem CID89471751
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol
SMILESCOc1ccc(CC(O)(c2ccccc2C)C2CN3CCC2CC3)cc1
InChIInChI=1S/C23H29NO2/c1-17-5-3-4-6-21(17)23(25,15-18-7-9-20(26-2)10-8-18)22-16-24-13-11-19(22)12-14-24/h3-10,19,22,25H,11-16H2,1-2H3
InChIKeyACFITLYRWPTBPT-UHFFFAOYSA-N
XLogP3.78
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol (CID 89471751) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol is COc1ccc(CC(O)(c2ccccc2C)C2CN3CCC2CC3)cc1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol?
The InChIKey is ACFITLYRWPTBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-17-5-3-4-6-21(17)23(25,15-18-7-9-20(26-2)10-8-18)22-16-24-13-11-19(22)12-14-24/h3-10,19,22,25H,11-16H2,1-2H3.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol?
1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol has a molecular weight of 351.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-2-(4-methoxyphenyl)-1-(2-methylphenyl)ethanol is sourced from PubChem (CID 89471751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).