3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane

C21H23N — CID 19077549

IUPAC3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
SMILESC(=C/C1CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23N/c1-2-4-18(5-3-1)19-9-6-17(7-10-19)8-11-21-16-22-14-12-20(21)13-15-22/h1-11,20-21H,12-16H2/b11-8+
InChIKeyOBORHRVWTIDYCG-DHZHZOJOSA-N
MW289.42 g/mol
LogP4.71
Rot. Bonds3

About 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane

3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane (PubChem CID 19077549) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
PubChem CID19077549
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC Name3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane
SMILESC(=C/C1CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H23N/c1-2-4-18(5-3-1)19-9-6-17(7-10-19)8-11-21-16-22-14-12-20(21)13-15-22/h1-11,20-21H,12-16H2/b11-8+
InChIKeyOBORHRVWTIDYCG-DHZHZOJOSA-N
XLogP4.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane (CID 19077549) is 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane is C(=C/C1CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is OBORHRVWTIDYCG-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H23N/c1-2-4-18(5-3-1)19-9-6-17(7-10-19)8-11-21-16-22-14-12-20(21)13-15-22/h1-11,20-21H,12-16H2/b11-8+.
What are the key properties of 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane?
3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 289.42 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-phenylphenyl)ethenyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19077549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).