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

C15H19N3O — CID 59814698

IUPAC3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile
SMILESCN1C2CCC1CC(Nc1ccc(C#N)cc1O)C2
InChIInChI=1S/C15H19N3O/c1-18-12-3-4-13(18)8-11(7-12)17-14-5-2-10(9-16)6-15(14)19/h2,5-6,11-13,17,19H,3-4,7-8H2,1H3
InChIKeyZRMMSZDSUMNHJG-UHFFFAOYSA-N
MW257.34 g/mol
LogP2.30
Rot. Bonds2

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

3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile (PubChem CID 59814698) has the molecular formula C15H19N3O and a molecular weight of 257.34 g/mol. Its IUPAC name is 3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile
PubChem CID59814698
Molecular FormulaC15H19N3O
Molecular Weight257.34 g/mol
Exact Mass257.15
IUPAC Name3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile
SMILESCN1C2CCC1CC(Nc1ccc(C#N)cc1O)C2
InChIInChI=1S/C15H19N3O/c1-18-12-3-4-13(18)8-11(7-12)17-14-5-2-10(9-16)6-15(14)19/h2,5-6,11-13,17,19H,3-4,7-8H2,1H3
InChIKeyZRMMSZDSUMNHJG-UHFFFAOYSA-N
XLogP2.30
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile?
The IUPAC name of 3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile (CID 59814698) is 3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile?
The canonical SMILES for 3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile is CN1C2CCC1CC(Nc1ccc(C#N)cc1O)C2.
What is the InChIKey of 3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile?
The InChIKey is ZRMMSZDSUMNHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O/c1-18-12-3-4-13(18)8-11(7-12)17-14-5-2-10(9-16)6-15(14)19/h2,5-6,11-13,17,19H,3-4,7-8H2,1H3.
What are the key properties of 3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile?
3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile has a molecular weight of 257.34 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]benzonitrile is sourced from PubChem (CID 59814698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).