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

C16H22N2O2 — CID 84612545

IUPAC3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCCN1C2CCC(C(=O)C2)C1c1ccc(O)c(N)c1
InChIInChI=1S/C16H22N2O2/c1-2-7-18-11-4-5-12(15(20)9-11)16(18)10-3-6-14(19)13(17)8-10/h3,6,8,11-12,16,19H,2,4-5,7,9,17H2,1H3
InChIKeyFJTBICNOASYBCM-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.48
Rot. Bonds3

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

3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612545) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612545
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one
SMILESCCCN1C2CCC(C(=O)C2)C1c1ccc(O)c(N)c1
InChIInChI=1S/C16H22N2O2/c1-2-7-18-11-4-5-12(15(20)9-11)16(18)10-3-6-14(19)13(17)8-10/h3,6,8,11-12,16,19H,2,4-5,7,9,17H2,1H3
InChIKeyFJTBICNOASYBCM-UHFFFAOYSA-N
XLogP2.48
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-amino-4-hydroxyphenyl)-2-propyl-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-propyl-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one (CID 84612545) is 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one is CCCN1C2CCC(C(=O)C2)C1c1ccc(O)c(N)c1.
What is the InChIKey of 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is FJTBICNOASYBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-7-18-11-4-5-12(15(20)9-11)16(18)10-3-6-14(19)13(17)8-10/h3,6,8,11-12,16,19H,2,4-5,7,9,17H2,1H3.
What are the key properties of 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one?
3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 274.36 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).