2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C12H13Br2N3O2 — CID 79201847

IUPAC2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(C)(C)c1noc(-c2cc(Br)cc(Br)c2N)n1
InChIInChI=1S/C12H13Br2N3O2/c1-12(2,18-3)11-16-10(19-17-11)7-4-6(13)5-8(14)9(7)15/h4-5H,15H2,1-3H3
InChIKeyADHXKAANBYPXIP-UHFFFAOYSA-N
MW391.06 g/mol
LogP3.73
Rot. Bonds3

About 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline

2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79201847) has the molecular formula C12H13Br2N3O2 and a molecular weight of 391.06 g/mol. Its IUPAC name is 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79201847
Molecular FormulaC12H13Br2N3O2
Molecular Weight391.06 g/mol
Exact Mass388.94
IUPAC Name2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCOC(C)(C)c1noc(-c2cc(Br)cc(Br)c2N)n1
InChIInChI=1S/C12H13Br2N3O2/c1-12(2,18-3)11-16-10(19-17-11)7-4-6(13)5-8(14)9(7)15/h4-5H,15H2,1-3H3
InChIKeyADHXKAANBYPXIP-UHFFFAOYSA-N
XLogP3.73
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.06
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-6-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 55177881
2,4-dibromo-6-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104798121
5-fluoro-2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136809814
2,4-dibromo-6-[3-(4-methyl-3-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114876714
2-[3-(azepan-1-yl)-1,2,4-oxadiazol-5-yl]-4,6-dibromoaniline
CID 116808043
2,4-dibromo-6-[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63111766
3-bromo-5-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704430
5-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrrole-2-carbonitrile
CID 136683234
2-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136927502
2-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325051
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline
CID 55177691
2,4-dibromo-6-[3-(oxolan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 103985859

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 79201847) is 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is COC(C)(C)c1noc(-c2cc(Br)cc(Br)c2N)n1.
What is the InChIKey of 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ADHXKAANBYPXIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2N3O2/c1-12(2,18-3)11-16-10(19-17-11)7-4-6(13)5-8(14)9(7)15/h4-5H,15H2,1-3H3.
What are the key properties of 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 391.06 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79201847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).