4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile

C16H20N2O — CID 171954112

IUPAC4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C1(O)CC2CCC(C1)N2
InChIInChI=1S/C16H20N2O/c1-10-5-12(9-17)6-11(2)15(10)16(19)7-13-3-4-14(8-16)18-13/h5-6,13-14,18-19H,3-4,7-8H2,1-2H3
InChIKeyKBBYZCPNCQIAJI-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.28
Rot. Bonds1

About 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile

4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile (PubChem CID 171954112) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile
PubChem CID171954112
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C1(O)CC2CCC(C1)N2
InChIInChI=1S/C16H20N2O/c1-10-5-12(9-17)6-11(2)15(10)16(19)7-13-3-4-14(8-16)18-13/h5-6,13-14,18-19H,3-4,7-8H2,1-2H3
InChIKeyKBBYZCPNCQIAJI-UHFFFAOYSA-N
XLogP2.28
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile (CID 171954112) is 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1C1(O)CC2CCC(C1)N2.
What is the InChIKey of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile?
The InChIKey is KBBYZCPNCQIAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-10-5-12(9-17)6-11(2)15(10)16(19)7-13-3-4-14(8-16)18-13/h5-6,13-14,18-19H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile?
4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 171954112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).