3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C17H21NO2 — CID 44584867

IUPAC3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCOc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C17H21NO2/c1-2-20-16-5-3-14(4-6-16)7-10-17(19)13-18-11-8-15(17)9-12-18/h3-6,15,19H,2,8-9,11-13H2,1H3
InChIKeyNBQXEUVKLXUIMC-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.89
Rot. Bonds2

About 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 44584867) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID44584867
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCCOc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C17H21NO2/c1-2-20-16-5-3-14(4-6-16)7-10-17(19)13-18-11-8-15(17)9-12-18/h3-6,15,19H,2,8-9,11-13H2,1H3
InChIKeyNBQXEUVKLXUIMC-UHFFFAOYSA-N
XLogP1.89
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 44584867) is 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is CCOc1ccc(C#CC2(O)CN3CCC2CC3)cc1.
What is the InChIKey of 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is NBQXEUVKLXUIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-20-16-5-3-14(4-6-16)7-10-17(19)13-18-11-8-15(17)9-12-18/h3-6,15,19H,2,8-9,11-13H2,1H3.
What are the key properties of 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 271.36 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-ethoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 44584867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).