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

C21H21NO — CID 19077552

IUPAC3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIInChI=1S/C21H21NO/c23-21(16-22-14-11-20(21)12-15-22)13-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20,23H,11-12,14-16H2
InChIKeyMWHQFRXYYJSIFR-UHFFFAOYSA-N
MW303.41 g/mol
LogP3.16
Rot. Bonds1

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

3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 19077552) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID19077552
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESOC1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2
InChIInChI=1S/C21H21NO/c23-21(16-22-14-11-20(21)12-15-22)13-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20,23H,11-12,14-16H2
InChIKeyMWHQFRXYYJSIFR-UHFFFAOYSA-N
XLogP3.16
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 19077552) is 3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is OC1(C#Cc2ccc(-c3ccccc3)cc2)CN2CCC1CC2.
What is the InChIKey of 3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is MWHQFRXYYJSIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c23-21(16-22-14-11-20(21)12-15-22)13-10-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-9,20,23H,11-12,14-16H2.
What are the key properties of 3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 303.41 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylphenyl)ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 19077552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).