3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one

C15H20N2O3 — CID 84612600

IUPAC3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESNc1cc(C2C3CCC(CC3=O)N2CCO)ccc1O
InChIInChI=1S/C15H20N2O3/c16-12-7-9(1-4-13(12)19)15-11-3-2-10(8-14(11)20)17(15)5-6-18/h1,4,7,10-11,15,18-19H,2-3,5-6,8,16H2
InChIKeyIDUVARTUTGYNEA-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.06
Rot. Bonds3

About 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one

3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612600) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612600
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESNc1cc(C2C3CCC(CC3=O)N2CCO)ccc1O
InChIInChI=1S/C15H20N2O3/c16-12-7-9(1-4-13(12)19)15-11-3-2-10(8-14(11)20)17(15)5-6-18/h1,4,7,10-11,15,18-19H,2-3,5-6,8,16H2
InChIKeyIDUVARTUTGYNEA-UHFFFAOYSA-N
XLogP1.06
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612600) is 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one is Nc1cc(C2C3CCC(CC3=O)N2CCO)ccc1O.
What is the InChIKey of 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is IDUVARTUTGYNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c16-12-7-9(1-4-13(12)19)15-11-3-2-10(8-14(11)20)17(15)5-6-18/h1,4,7,10-11,15,18-19H,2-3,5-6,8,16H2.
What are the key properties of 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one?
3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 276.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).