3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline

C21H28BrN3O — CID 154683604

IUPAC3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCC(C)(C)c1noc(C23CCC(CNc4cccc(Br)c4)(CC2)CC3)n1
InChIInChI=1S/C21H28BrN3O/c1-19(2,3)17-24-18(26-25-17)21-10-7-20(8-11-21,9-12-21)14-23-16-6-4-5-15(22)13-16/h4-6,13,23H,7-12,14H2,1-3H3
InChIKeyPILQTJOYGHJVRP-UHFFFAOYSA-N
MW418.38 g/mol
LogP5.83
Rot. Bonds4

About 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline

3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (PubChem CID 154683604) has the molecular formula C21H28BrN3O and a molecular weight of 418.38 g/mol. Its IUPAC name is 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
PubChem CID154683604
Molecular FormulaC21H28BrN3O
Molecular Weight418.38 g/mol
Exact Mass417.14
IUPAC Name3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCC(C)(C)c1noc(C23CCC(CNc4cccc(Br)c4)(CC2)CC3)n1
InChIInChI=1S/C21H28BrN3O/c1-19(2,3)17-24-18(26-25-17)21-10-7-20(8-11-21,9-12-21)14-23-16-6-4-5-15(22)13-16/h4-6,13,23H,7-12,14H2,1-3H3
InChIKeyPILQTJOYGHJVRP-UHFFFAOYSA-N
XLogP5.83
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.38
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The IUPAC name of 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (CID 154683604) is 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.
What is the SMILES notation for 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The canonical SMILES for 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is CC(C)(C)c1noc(C23CCC(CNc4cccc(Br)c4)(CC2)CC3)n1.
What is the InChIKey of 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The InChIKey is PILQTJOYGHJVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O/c1-19(2,3)17-24-18(26-25-17)21-10-7-20(8-11-21,9-12-21)14-23-16-6-4-5-15(22)13-16/h4-6,13,23H,7-12,14H2,1-3H3.
What are the key properties of 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline has a molecular weight of 418.38 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[4-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is sourced from PubChem (CID 154683604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).