3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one

C20H22N2O — CID 84612669

IUPAC3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCc1ccc(N2C3CCC(C(=O)C3)C2c2cccc(N)c2)cc1
InChIInChI=1S/C20H22N2O/c1-13-5-7-16(8-6-13)22-17-9-10-18(19(23)12-17)20(22)14-3-2-4-15(21)11-14/h2-8,11,17-18,20H,9-10,12,21H2,1H3
InChIKeyJNMZQBJSTJGMNM-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.88
Rot. Bonds2

About 3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one

3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612669) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612669
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCc1ccc(N2C3CCC(C(=O)C3)C2c2cccc(N)c2)cc1
InChIInChI=1S/C20H22N2O/c1-13-5-7-16(8-6-13)22-17-9-10-18(19(23)12-17)20(22)14-3-2-4-15(21)11-14/h2-8,11,17-18,20H,9-10,12,21H2,1H3
InChIKeyJNMZQBJSTJGMNM-UHFFFAOYSA-N
XLogP3.88
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-aminophenyl)-2-(4-methylphenyl)-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-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612669) is 3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one is Cc1ccc(N2C3CCC(C(=O)C3)C2c2cccc(N)c2)cc1.
What is the InChIKey of 3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is JNMZQBJSTJGMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-13-5-7-16(8-6-13)22-17-9-10-18(19(23)12-17)20(22)14-3-2-4-15(21)11-14/h2-8,11,17-18,20H,9-10,12,21H2,1H3.
What are the key properties of 3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one?
3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 306.41 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).