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

C13H16BrN3O2 — CID 107813831

IUPAC2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCCC(OC)c1noc(-c2ccc(Br)c(N)c2)n1
InChIInChI=1S/C13H16BrN3O2/c1-3-4-11(18-2)12-16-13(19-17-12)8-5-6-9(14)10(15)7-8/h5-7,11H,3-4,15H2,1-2H3
InChIKeyZORPTELNLYZDLY-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.57
Rot. Bonds5

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

2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 107813831) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID107813831
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC Name2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCCC(OC)c1noc(-c2ccc(Br)c(N)c2)n1
InChIInChI=1S/C13H16BrN3O2/c1-3-4-11(18-2)12-16-13(19-17-12)8-5-6-9(14)10(15)7-8/h5-7,11H,3-4,15H2,1-2H3
InChIKeyZORPTELNLYZDLY-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-chloro-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702452
2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 116702518
5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811752
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136983312
5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702480
2-[4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]anilino]ethanol
CID 116702620
3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116704839
2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 116702670
5-ethyl-3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 116702712
1-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 107992698
2-chloro-5-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 79614235
3-(1-methoxybutyl)-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 154760139

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline (CID 107813831) is 2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline is CCCC(OC)c1noc(-c2ccc(Br)c(N)c2)n1.
What is the InChIKey of 2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is ZORPTELNLYZDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-3-4-11(18-2)12-16-13(19-17-12)8-5-6-9(14)10(15)7-8/h5-7,11H,3-4,15H2,1-2H3.
What are the key properties of 2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-5-[3-(1-methoxybutyl)-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 2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 107813831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).