4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol

C14H19NO2 — CID 3025502

IUPAC4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol
SMILESOc1ccc(CC2CC3CCN2CC3)cc1O
InChIInChI=1S/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2
InChIKeyQBJJRDVOLFIZEN-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.12
Rot. Bonds2

About 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol

4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol (PubChem CID 3025502) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol
PubChem CID3025502
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol
SMILESOc1ccc(CC2CC3CCN2CC3)cc1O
InChIInChI=1S/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2
InChIKeyQBJJRDVOLFIZEN-UHFFFAOYSA-N
XLogP2.12
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol (CID 3025502) is 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol is Oc1ccc(CC2CC3CCN2CC3)cc1O.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol?
The InChIKey is QBJJRDVOLFIZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c16-13-2-1-11(9-14(13)17)8-12-7-10-3-5-15(12)6-4-10/h1-2,9-10,12,16-17H,3-8H2.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol?
4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol has a molecular weight of 233.31 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol is sourced from PubChem (CID 3025502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).