2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline

C12H14BrN3O — CID 63719054

IUPAC2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCC(C)c1noc(-c2cccc(Br)c2N)n1
InChIInChI=1S/C12H14BrN3O/c1-3-7(2)11-15-12(17-16-11)8-5-4-6-9(13)10(8)14/h4-7H,3,14H2,1-2H3
InChIKeyAGRQYLRNEAGZAI-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.59
Rot. Bonds3

About 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline

2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 63719054) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID63719054
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCC(C)c1noc(-c2cccc(Br)c2N)n1
InChIInChI=1S/C12H14BrN3O/c1-3-7(2)11-15-12(17-16-11)8-5-4-6-9(13)10(8)14/h4-7H,3,14H2,1-2H3
InChIKeyAGRQYLRNEAGZAI-UHFFFAOYSA-N
XLogP3.59
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 53.59
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

2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702429
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
CID 63717575
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 55229981
2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392853
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 55229788
1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107983725
2-bromo-6-[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65196260
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline
CID 63717386
1-[5-(3-chloro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107099594
1-[5-(2,3-difluorophenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 55100160
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-1,2,5-oxadiazol-3-amine
CID 63717385

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline (CID 63719054) is 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline is CCC(C)c1noc(-c2cccc(Br)c2N)n1.
What is the InChIKey of 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is AGRQYLRNEAGZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-3-7(2)11-15-12(17-16-11)8-5-4-6-9(13)10(8)14/h4-7H,3,14H2,1-2H3.
What are the key properties of 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline has a molecular weight of 296.17 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 63719054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).