4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile

C17H22N2O2 — CID 63763441

IUPAC4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2C3CCC2CC(O)C3)cc1
InChIInChI=1S/C17H22N2O2/c18-12-13-2-6-17(7-3-13)21-9-1-8-19-14-4-5-15(19)11-16(20)10-14/h2-3,6-7,14-16,20H,1,4-5,8-11H2
InChIKeyGBDQMNMICALFOW-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.31
Rot. Bonds5

About 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile

4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile (PubChem CID 63763441) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile
PubChem CID63763441
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCN2C3CCC2CC(O)C3)cc1
InChIInChI=1S/C17H22N2O2/c18-12-13-2-6-17(7-3-13)21-9-1-8-19-14-4-5-15(19)11-16(20)10-14/h2-3,6-7,14-16,20H,1,4-5,8-11H2
InChIKeyGBDQMNMICALFOW-UHFFFAOYSA-N
XLogP2.31
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile (CID 63763441) is 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCN2C3CCC2CC(O)C3)cc1.
What is the InChIKey of 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile?
The InChIKey is GBDQMNMICALFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c18-12-13-2-6-17(7-3-13)21-9-1-8-19-14-4-5-15(19)11-16(20)10-14/h2-3,6-7,14-16,20H,1,4-5,8-11H2.
What are the key properties of 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile?
4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile has a molecular weight of 286.38 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propoxy]benzonitrile is sourced from PubChem (CID 63763441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).