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

C16H19NO2 — CID 44585200

IUPAC3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCOc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C16H19NO2/c1-19-15-4-2-13(3-5-15)6-9-16(18)12-17-10-7-14(16)8-11-17/h2-5,14,18H,7-8,10-12H2,1H3
InChIKeyFASUWNRLMMRQRE-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.50
Rot. Bonds1

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

3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 44585200) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID44585200
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCOc1ccc(C#CC2(O)CN3CCC2CC3)cc1
InChIInChI=1S/C16H19NO2/c1-19-15-4-2-13(3-5-15)6-9-16(18)12-17-10-7-14(16)8-11-17/h2-5,14,18H,7-8,10-12H2,1H3
InChIKeyFASUWNRLMMRQRE-UHFFFAOYSA-N
XLogP1.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.50
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-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 44585200) is 3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is COc1ccc(C#CC2(O)CN3CCC2CC3)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is FASUWNRLMMRQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-19-15-4-2-13(3-5-15)6-9-16(18)12-17-10-7-14(16)8-11-17/h2-5,14,18H,7-8,10-12H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 257.33 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 44585200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).