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

C19H19ClN2O — CID 84612651

IUPAC3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESNc1ccc(C2C3CCC(CC3=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O/c20-13-3-7-15(8-4-13)22-16-9-10-17(18(23)11-16)19(22)12-1-5-14(21)6-2-12/h1-8,16-17,19H,9-11,21H2
InChIKeyDHQBYUPYVRTKSC-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.22
Rot. Bonds2

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

3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one (PubChem CID 84612651) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
PubChem CID84612651
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
SMILESNc1ccc(C2C3CCC(CC3=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C19H19ClN2O/c20-13-3-7-15(8-4-13)22-16-9-10-17(18(23)11-16)19(22)12-1-5-14(21)6-2-12/h1-8,16-17,19H,9-11,21H2
InChIKeyDHQBYUPYVRTKSC-UHFFFAOYSA-N
XLogP4.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.22
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

(1R,3R,4R)-2,3-bis(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 102349087
(1R,3R,4R)-3-(4-chlorophenyl)-2-phenyl-2-azabicyclo[2.2.2]octan-5-one
CID 11404162
3-(4-aminophenyl)-2-(3,5-dimethylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612679
(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
3-(3-aminophenyl)-2-(4-methylphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612669
3-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2-azabicyclo[2.2.2]octan-5-one
CID 84612634
(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
(3aR,4S,7R,7aR)-2-(4-chlorophenyl)-4,7-diphenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11900144
4,7,11,14-tetrakis(4-chlorophenyl)-1,4,8,11-tetrazatetracyclo[6.6.0.02,6.09,13]tetradecane-3,5,10,12-tetrone
CID 3895923
(3S,4R)-3-amino-1,4-bis(4-chlorophenyl)azetidin-2-one
CID 124504103

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one?
The IUPAC name of 3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one (CID 84612651) is 3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one.
What is the SMILES notation for 3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one?
The canonical SMILES for 3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one is Nc1ccc(C2C3CCC(CC3=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one?
The InChIKey is DHQBYUPYVRTKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c20-13-3-7-15(8-4-13)22-16-9-10-17(18(23)11-16)19(22)12-1-5-14(21)6-2-12/h1-8,16-17,19H,9-11,21H2.
What are the key properties of 3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one?
3-(4-aminophenyl)-2-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one has a molecular weight of 326.83 g/mol, XLogP of 4.22, 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-(4-chlorophenyl)-2-azabicyclo[2.2.2]octan-5-one is sourced from PubChem (CID 84612651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).