4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile

C23H26N2O — CID 21447135

IUPAC4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile
SMILESN#CC(CCN1CC2CCC1C(O)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H26N2O/c24-17-23(19-7-3-1-4-8-19,20-9-5-2-6-10-20)13-14-25-16-18-11-12-21(25)22(26)15-18/h1-10,18,21-22,26H,11-16H2
InChIKeySCMPNPGDMBCGBY-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.73
Rot. Bonds5

About 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile

4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile (PubChem CID 21447135) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile.

Molecular Properties

Compound Name4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile
PubChem CID21447135
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile
SMILESN#CC(CCN1CC2CCC1C(O)C2)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H26N2O/c24-17-23(19-7-3-1-4-8-19,20-9-5-2-6-10-20)13-14-25-16-18-11-12-21(25)22(26)15-18/h1-10,18,21-22,26H,11-16H2
InChIKeySCMPNPGDMBCGBY-UHFFFAOYSA-N
XLogP3.73
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile?
The IUPAC name of 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile (CID 21447135) is 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile.
What is the SMILES notation for 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile?
The canonical SMILES for 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile is N#CC(CCN1CC2CCC1C(O)C2)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile?
The InChIKey is SCMPNPGDMBCGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c24-17-23(19-7-3-1-4-8-19,20-9-5-2-6-10-20)13-14-25-16-18-11-12-21(25)22(26)15-18/h1-10,18,21-22,26H,11-16H2.
What are the key properties of 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile?
4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile has a molecular weight of 346.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxy-2-azabicyclo[2.2.2]octan-2-yl)-2,2-diphenylbutanenitrile is sourced from PubChem (CID 21447135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).