3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane

C19H21ClN2O — CID 68809585

IUPAC3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2ccc(OC3CN4CCC3CC4)cn2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O/c1-13-2-4-16(17(20)10-13)18-5-3-15(11-21-18)23-19-12-22-8-6-14(19)7-9-22/h2-5,10-11,14,19H,6-9,12H2,1H3
InChIKeyWSCIJSCYGIMIAZ-UHFFFAOYSA-N
MW328.84 g/mol
LogP4.18
Rot. Bonds3

About 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane

3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane (PubChem CID 68809585) has the molecular formula C19H21ClN2O and a molecular weight of 328.84 g/mol. Its IUPAC name is 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane
PubChem CID68809585
Molecular FormulaC19H21ClN2O
Molecular Weight328.84 g/mol
Exact Mass328.13
IUPAC Name3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane
SMILESCc1ccc(-c2ccc(OC3CN4CCC3CC4)cn2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O/c1-13-2-4-16(17(20)10-13)18-5-3-15(11-21-18)23-19-12-22-8-6-14(19)7-9-22/h2-5,10-11,14,19H,6-9,12H2,1H3
InChIKeyWSCIJSCYGIMIAZ-UHFFFAOYSA-N
XLogP4.18
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.84
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[5-(2-chloro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
CID 68810072
ethane;3-(4-methylphenoxy)-1-azabicyclo[2.2.2]octane
CID 143919466
(3R)-3-[(6-naphthalen-2-yl-3-pyridinyl)oxy]-1-azabicyclo[2.2.2]octane
CID 68809563
(4S,5S)-4-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[3.3.1]nonane
CID 11594725
(3R)-3-[5-(2-fluoro-5-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
CID 68810811
[4-(1-azabicyclo[2.2.2]octan-3-yloxy)phenyl]-trimethylstannane
CID 21072606
(2S,3R)-3-[6-(2-chloro-4-methylphenyl)pyridazin-3-yl]oxy-2-methyl-1-azabicyclo[2.2.2]octane
CID 68715231
(3R)-3-[5-(3-methylphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
CID 68811155
6-(2-chloro-4-methylphenyl)pyridin-3-amine
CID 144687572
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[7-(2-chloro-4-methylphenyl)-3,3-dimethyl-2,4-dihydrochromen-4-yl]carbamate
CID 175830552
3-(1-azabicyclo[2.2.2]octan-3-yloxy)-5-methyl-1,2-benzoxazole;hydrochloride
CID 19038082
3-[[6-(4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[3.3.3]undecane
CID 90214485

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane (CID 68809585) is 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane is Cc1ccc(-c2ccc(OC3CN4CCC3CC4)cn2)c(Cl)c1.
What is the InChIKey of 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane?
The InChIKey is WSCIJSCYGIMIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O/c1-13-2-4-16(17(20)10-13)18-5-3-15(11-21-18)23-19-12-22-8-6-14(19)7-9-22/h2-5,10-11,14,19H,6-9,12H2,1H3.
What are the key properties of 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane?
3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane has a molecular weight of 328.84 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-chloro-4-methylphenyl)-3-pyridinyl]oxy]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 68809585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).