2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

C22H22N2O — CID 171943623

IUPAC2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H22N2O/c23-14-17-8-4-5-9-21(17)22(25)18-12-19-10-11-20(13-18)24(19)15-16-6-2-1-3-7-16/h1-9,18-20H,10-13,15H2
InChIKeyPLUBOGKARYKBHU-UHFFFAOYSA-N
MW330.43 g/mol
LogP4.18
Rot. Bonds4

About 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile

2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (PubChem CID 171943623) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
PubChem CID171943623
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)C1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H22N2O/c23-14-17-8-4-5-9-21(17)22(25)18-12-19-10-11-20(13-18)24(19)15-16-6-2-1-3-7-16/h1-9,18-20H,10-13,15H2
InChIKeyPLUBOGKARYKBHU-UHFFFAOYSA-N
XLogP4.18
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-6-fluorobenzonitrile
CID 171946638
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
2-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939834
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2-propan-2-ylphenyl)methanone
CID 171947798
6-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)pyridine-2-carbonitrile
CID 171943972
5-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyridine-2-carbonitrile
CID 171944128
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
2-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-4-(trifluoromethyl)benzonitrile
CID 171942441
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(2,6-difluoro-3-pyridinyl)methanone
CID 171943598
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4-difluoro-2-methylphenyl)methanone
CID 171947479
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071
6-(9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 171948746

Frequently Asked Questions

What is the IUPAC name of 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The IUPAC name of 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (CID 171943623) is 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.
What is the SMILES notation for 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The canonical SMILES for 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is N#Cc1ccccc1C(=O)C1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The InChIKey is PLUBOGKARYKBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O/c23-14-17-8-4-5-9-21(17)22(25)18-12-19-10-11-20(13-18)24(19)15-16-6-2-1-3-7-16/h1-9,18-20H,10-13,15H2.
What are the key properties of 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile has a molecular weight of 330.43 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171943623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).