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

C21H25N — CID 19077556

IUPAC3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane
SMILESc1ccc(-c2ccc(CCC3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C21H25N/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/h1-7,9-10,20-21H,8,11-16H2
InChIKeyDZTCLALNSKOSGM-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.63
Rot. Bonds4

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

3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane (PubChem CID 19077556) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane
PubChem CID19077556
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane
SMILESc1ccc(-c2ccc(CCC3CN4CCC3CC4)cc2)cc1
InChIInChI=1S/C21H25N/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/h1-7,9-10,20-21H,8,11-16H2
InChIKeyDZTCLALNSKOSGM-UHFFFAOYSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-benzyl-1-azabicyclo[2.2.2]octane;ethane;toluene
CID 91106786
1-(benzenesulfonyl)-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46086776
2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl]-4-phenyl-1H-pyrazol-5-one
CID 67459500
[(3S)-1-azabicyclo[2.2.2]octan-3-yl]methyl 2-phenylacetate
CID 145196391
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(5-phenyl-1H-indazol-3-yl)ethanone
CID 58416573
1-hydroxy-5-[2-(4-phenylphenyl)ethyl]pyrrolidin-2-one
CID 15670583
1-(3-methylphenyl)sulfonyl-4-[2-(4-phenylphenyl)ethyl]piperidine
CID 46087013
3-phenyl-1-azabicyclo[2.2.2]octane
CID 604334
2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123390295
2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-(6-phenyl-1H-indazol-3-yl)ethanone;formic acid
CID 123277563
2-[2-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]ethyl]-7-(4-fluorophenyl)-3H-isoindol-1-one
CID 163382391
3-(4-phenylpyrazol-1-yl)-1-azabicyclo[2.2.2]octane
CID 67460046

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane (CID 19077556) is 3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane is c1ccc(-c2ccc(CCC3CN4CCC3CC4)cc2)cc1.
What is the InChIKey of 3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is DZTCLALNSKOSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/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/h1-7,9-10,20-21H,8,11-16H2.
What are the key properties of 3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane?
3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 291.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylphenyl)ethyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 19077556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).