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

C13H16BrN3O2 — CID 116702036

IUPAC4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(CC)c1noc(-c2cc(Br)ccc2N)n1
InChIInChI=1S/C13H16BrN3O2/c1-3-11(18-4-2)12-16-13(19-17-12)9-7-8(14)5-6-10(9)15/h5-7,11H,3-4,15H2,1-2H3
InChIKeyKIJALJQJGOLMOW-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.57
Rot. Bonds5

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

4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116702036) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116702036
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(CC)c1noc(-c2cc(Br)ccc2N)n1
InChIInChI=1S/C13H16BrN3O2/c1-3-11(18-4-2)12-16-13(19-17-12)9-7-8(14)5-6-10(9)15/h5-7,11H,3-4,15H2,1-2H3
InChIKeyKIJALJQJGOLMOW-UHFFFAOYSA-N
XLogP3.57
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.57
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-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116702014
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702020
4-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145
2,4-dichloro-6-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116701908
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116701873
5-chloro-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965184
2-[2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116702123
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703169
1-[5-(2,5-dibromophenyl)-1,2,4-oxadiazol-3-yl]-2-ethoxyethanamine
CID 114375359
2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702429
4-bromo-2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65131124
5-bromo-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136965314

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116702036) is 4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline is CCOC(CC)c1noc(-c2cc(Br)ccc2N)n1.
What is the InChIKey of 4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is KIJALJQJGOLMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-3-11(18-4-2)12-16-13(19-17-12)9-7-8(14)5-6-10(9)15/h5-7,11H,3-4,15H2,1-2H3.
What are the key properties of 4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 326.19 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116702036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).