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

C14H20ClNO2 — CID 3025501

IUPAC4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride
SMILESCl.Oc1ccc(CC2CC3CCN2CC3)cc1O
InChIInChI=1S/C14H19NO2.ClH/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;1H
InChIKeyCFIFHCJRFDSPCE-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.55
Rot. Bonds2

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

4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride (PubChem CID 3025501) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride
PubChem CID3025501
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride
SMILESCl.Oc1ccc(CC2CC3CCN2CC3)cc1O
InChIInChI=1S/C14H19NO2.ClH/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;1H
InChIKeyCFIFHCJRFDSPCE-UHFFFAOYSA-N
XLogP2.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.55
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;hydrochloride?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride (CID 3025501) is 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride is Cl.Oc1ccc(CC2CC3CCN2CC3)cc1O.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride?
The InChIKey is CFIFHCJRFDSPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.ClH/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;1H.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride?
4-(1-azabicyclo[2.2.2]octan-2-ylmethyl)benzene-1,2-diol;hydrochloride has a molecular weight of 269.77 g/mol, XLogP of 2.55, 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;hydrochloride is sourced from PubChem (CID 3025501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).