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

C12H14BrN3O — CID 63718145

IUPAC4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCC(C)c1noc(-c2cc(Br)ccc2N)n1
InChIInChI=1S/C12H14BrN3O/c1-3-7(2)11-15-12(17-16-11)9-6-8(13)4-5-10(9)14/h4-7H,3,14H2,1-2H3
InChIKeyPLUAYJMVPUTRQN-UHFFFAOYSA-N
MW296.17 g/mol
LogP3.59
Rot. Bonds3

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

4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline (PubChem CID 63718145) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline.

Molecular Properties

Compound Name4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
PubChem CID63718145
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
SMILESCCC(C)c1noc(-c2cc(Br)ccc2N)n1
InChIInChI=1S/C12H14BrN3O/c1-3-7(2)11-15-12(17-16-11)9-6-8(13)4-5-10(9)14/h4-7H,3,14H2,1-2H3
InChIKeyPLUAYJMVPUTRQN-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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The IUPAC name of 4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline (CID 63718145) is 4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline.
What is the SMILES notation for 4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The canonical SMILES for 4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline is CCC(C)c1noc(-c2cc(Br)ccc2N)n1.
What is the InChIKey of 4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
The InChIKey is PLUAYJMVPUTRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-3-7(2)11-15-12(17-16-11)9-6-8(13)4-5-10(9)14/h4-7H,3,14H2,1-2H3.
What are the key properties of 4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline?
4-bromo-2-(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 4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline is sourced from PubChem (CID 63718145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).