2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline

C16H14BrN3O — CID 107916362

IUPAC2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
SMILESCc1ccc(-c2noc(-c3c(C)cccc3N)n2)cc1Br
InChIInChI=1S/C16H14BrN3O/c1-9-6-7-11(8-12(9)17)15-19-16(21-20-15)14-10(2)4-3-5-13(14)18/h3-8H,18H2,1-2H3
InChIKeyVKENACOXVLJAJO-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.37
Rot. Bonds2

About 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline

2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline (PubChem CID 107916362) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
PubChem CID107916362
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
SMILESCc1ccc(-c2noc(-c3c(C)cccc3N)n2)cc1Br
InChIInChI=1S/C16H14BrN3O/c1-9-6-7-11(8-12(9)17)15-19-16(21-20-15)14-10(2)4-3-5-13(14)18/h3-8H,18H2,1-2H3
InChIKeyVKENACOXVLJAJO-UHFFFAOYSA-N
XLogP4.37
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 107916360
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 82788339
4-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 43514837
2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline
CID 86257239
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82810045
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
2-fluoro-5-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 60836750
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2,3-dimethylbutan-2-amine
CID 107916312
5-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 82788331
3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 107916206

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
The IUPAC name of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline (CID 107916362) is 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline.
What is the SMILES notation for 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
The canonical SMILES for 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline is Cc1ccc(-c2noc(-c3c(C)cccc3N)n2)cc1Br.
What is the InChIKey of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
The InChIKey is VKENACOXVLJAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-9-6-7-11(8-12(9)17)15-19-16(21-20-15)14-10(2)4-3-5-13(14)18/h3-8H,18H2,1-2H3.
What are the key properties of 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline has a molecular weight of 344.21 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline is sourced from PubChem (CID 107916362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).