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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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).