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

C13H16BrN3O2 — CID 116704510

IUPAC2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(C)(C)c1noc(-c2ccc(N)c(Br)c2)n1
InChIInChI=1S/C13H16BrN3O2/c1-4-18-13(2,3)12-16-11(19-17-12)8-5-6-10(15)9(14)7-8/h5-7H,4,15H2,1-3H3
InChIKeyKMAPXENACRWCFS-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.35
Rot. Bonds4

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

2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116704510) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116704510
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(C)(C)c1noc(-c2ccc(N)c(Br)c2)n1
InChIInChI=1S/C13H16BrN3O2/c1-4-18-13(2,3)12-16-11(19-17-12)8-5-6-10(15)9(14)7-8/h5-7H,4,15H2,1-3H3
InChIKeyKMAPXENACRWCFS-UHFFFAOYSA-N
XLogP3.35
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.35
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-amino-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872362
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751304
3-bromo-5-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704430
4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704550
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116705027
4-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116740285
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904536
2-bromo-4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79954732
2-bromo-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]aniline
CID 79078243
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136965333
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 116704204
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751308

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 116704510) is 2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is CCOC(C)(C)c1noc(-c2ccc(N)c(Br)c2)n1.
What is the InChIKey of 2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KMAPXENACRWCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-4-18-13(2,3)12-16-11(19-17-12)8-5-6-10(15)9(14)7-8/h5-7H,4,15H2,1-3H3.
What are the key properties of 2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 326.19 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116704510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).