ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane

C16H25NO — CID 143919466

IUPACethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
SMILESCC.Cc1ccc(OC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H19NO.C2H6/c1-11-2-4-13(5-3-11)16-14-10-15-8-6-12(14)7-9-15;1-2/h2-5,12,14H,6-10H2,1H3;1-2H3
InChIKeyGGWYJDCKTCLHJT-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.49
Rot. Bonds2

About ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane

ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane (PubChem CID 143919466) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Nameethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
PubChem CID143919466
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Nameethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
SMILESCC.Cc1ccc(OC2CN3CCC2CC3)cc1
InChIInChI=1S/C14H19NO.C2H6/c1-11-2-4-13(5-3-11)16-14-10-15-8-6-12(14)7-9-15;1-2/h2-5,12,14H,6-10H2,1H3;1-2H3
InChIKeyGGWYJDCKTCLHJT-UHFFFAOYSA-N
XLogP3.49
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-trimethylstannane
CID 21072606
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]aniline
CID 11437857
(3R)-3-[4-(4-iodophenyl)phenoxy]-1-azabicyclo[2.2.2]octane
CID 129388136
4-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-N,N-dimethylaniline
CID 11359174
4-(1-azabicyclo[2.2.2]octan-3-yloxy)benzoic acid
CID 117053480
3-[4-[(E)-2-phenylethenyl]phenoxy]-1-azabicyclo[2.2.2]octane;hydrochloride
CID 18986077
(3S)-3-(2,6-dimethylphenoxy)-1-azabicyclo[2.2.2]octane
CID 100974214
3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane
CID 68809585
2-(1-azabicyclo[2.2.2]octan-3-yloxy)benzenethiol
CID 91565469
3-[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-1H-indole
CID 11255616
5-[4-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]phenyl]-2-methylaniline;but-2-enedioic acid
CID 69431498
4-(1-azabicyclo[2.2.2]octan-3-yloxy)-2-methoxy-N-methylaniline
CID 130370318

Frequently Asked Questions

What is the IUPAC name of ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane?
The IUPAC name of ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane (CID 143919466) is ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane?
The canonical SMILES for ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane is CC.Cc1ccc(OC2CN3CCC2CC3)cc1.
What is the InChIKey of ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane?
The InChIKey is GGWYJDCKTCLHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C2H6/c1-11-2-4-13(5-3-11)16-14-10-15-8-6-12(14)7-9-15;1-2/h2-5,12,14H,6-10H2,1H3;1-2H3.
What are the key properties of ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane?
ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane has a molecular weight of 247.38 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 143919466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).