4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane

C16H23NO — CID 70852220

IUPAC4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane
SMILESCCc1cccc(OCC23CCN(CC2)CC3)c1
InChIInChI=1S/C16H23NO/c1-2-14-4-3-5-15(12-14)18-13-16-6-9-17(10-7-16)11-8-16/h3-5,12H,2,6-11,13H2,1H3
InChIKeyUQPDFJAIRMTQJE-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.11
Rot. Bonds4

About 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane

4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane (PubChem CID 70852220) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane
PubChem CID70852220
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane
SMILESCCc1cccc(OCC23CCN(CC2)CC3)c1
InChIInChI=1S/C16H23NO/c1-2-14-4-3-5-15(12-14)18-13-16-6-9-17(10-7-16)11-8-16/h3-5,12H,2,6-11,13H2,1H3
InChIKeyUQPDFJAIRMTQJE-UHFFFAOYSA-N
XLogP3.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane (CID 70852220) is 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane is CCc1cccc(OCC23CCN(CC2)CC3)c1.
What is the InChIKey of 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is UQPDFJAIRMTQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-2-14-4-3-5-15(12-14)18-13-16-6-9-17(10-7-16)11-8-16/h3-5,12H,2,6-11,13H2,1H3.
What are the key properties of 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane?
4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 245.37 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethylphenoxy)methyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 70852220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).