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

C21H24N2O — CID 84612679

IUPAC3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCc1cc(C)cc(N2C3CCC(C(=O)C3)C2c2ccc(N)cc2)c1
InChIInChI=1S/C21H24N2O/c1-13-9-14(2)11-18(10-13)23-17-7-8-19(20(24)12-17)21(23)15-3-5-16(22)6-4-15/h3-6,9-11,17,19,21H,7-8,12,22H2,1-2H3
InChIKeyPYOCCLDRCLCVCB-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.18
Rot. Bonds2

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

3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612679) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612679
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESCc1cc(C)cc(N2C3CCC(C(=O)C3)C2c2ccc(N)cc2)c1
InChIInChI=1S/C21H24N2O/c1-13-9-14(2)11-18(10-13)23-17-7-8-19(20(24)12-17)21(23)15-3-5-16(22)6-4-15/h3-6,9-11,17,19,21H,7-8,12,22H2,1-2H3
InChIKeyPYOCCLDRCLCVCB-UHFFFAOYSA-N
XLogP4.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612651
3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612669
(1R,3R,4R)-2,3-bis(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 102349087
(1R,3R,4R)-2,3-diphenyl-2-azabicyclo[2.2.2]octan-5-one
CID 15352461
(1S,3R,4S)-3-(4-hydroxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 53342321
(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 11404162
(1S,3R,4S)-3-(4-methoxyphenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 102491604
3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612639
3-(4-hydroxyphenyl)-2-[(3-methylphenyl)methyl]-2-azabicyclo[2.2.2]octan-5-one
CID 84612579
3-(3-amino-4-hydroxyphenyl)-2-propyl-2-azabicyclo[2.2.2]octan-5-one
CID 84612545
3-(3-amino-4-hydroxyphenyl)-2-(2-hydroxyethyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612600
4-[(2S,5S)-5-(4-aminophenyl)-1-(3,5-difluoro-4-methylphenyl)pyrrolidin-2-yl]aniline
CID 147548184

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612679) is 3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one is Cc1cc(C)cc(N2C3CCC(C(=O)C3)C2c2ccc(N)cc2)c1.
What is the InChIKey of 3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is PYOCCLDRCLCVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c1-13-9-14(2)11-18(10-13)23-17-7-8-19(20(24)12-17)21(23)15-3-5-16(22)6-4-15/h3-6,9-11,17,19,21H,7-8,12,22H2,1-2H3.
What are the key properties of 3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one?
3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 320.44 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).