5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline

C13H16BrN3O — CID 63890406

IUPAC5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(C)(C)Cc1noc(-c2ccc(Br)cc2N)n1
InChIInChI=1S/C13H16BrN3O/c1-13(2,3)7-11-16-12(18-17-11)9-5-4-8(14)6-10(9)15/h4-6H,7,15H2,1-3H3
InChIKeyJEBUYJPEGDLTIW-UHFFFAOYSA-N
MW310.19 g/mol
LogP3.67
Rot. Bonds2

About 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline

5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 63890406) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID63890406
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCC(C)(C)Cc1noc(-c2ccc(Br)cc2N)n1
InChIInChI=1S/C13H16BrN3O/c1-13(2,3)7-11-16-12(18-17-11)9-5-4-8(14)6-10(9)15/h4-6H,7,15H2,1-3H3
InChIKeyJEBUYJPEGDLTIW-UHFFFAOYSA-N
XLogP3.67
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136701102
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-iodoaniline
CID 63889986
2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 63890195
5-bromo-2-[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65137160
3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 63891693
[5-(2,4-dibromophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 107940651
5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 63892343
2-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 114375340
2-bromo-5-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938517
5-bromo-2-[3-(1-methylsulfonylethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116632791
4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65131124
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
CID 65133912

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 63890406) is 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline is CC(C)(C)Cc1noc(-c2ccc(Br)cc2N)n1.
What is the InChIKey of 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is JEBUYJPEGDLTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c1-13(2,3)7-11-16-12(18-17-11)9-5-4-8(14)6-10(9)15/h4-6H,7,15H2,1-3H3.
What are the key properties of 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline?
5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 310.19 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 63890406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).