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

C16H14BrN3O — CID 114329249

IUPAC2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(-c2noc(-c3ccccc3N)n2)cc(C)c1Br
InChIInChI=1S/C16H14BrN3O/c1-9-7-11(8-10(2)14(9)17)15-19-16(21-20-15)12-5-3-4-6-13(12)18/h3-8H,18H2,1-2H3
InChIKeyFQHRLIPXVLXEKO-UHFFFAOYSA-N
MW344.21 g/mol
LogP4.37
Rot. Bonds2

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

2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 114329249) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID114329249
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1cc(-c2noc(-c3ccccc3N)n2)cc(C)c1Br
InChIInChI=1S/C16H14BrN3O/c1-9-7-11(8-10(2)14(9)17)15-19-16(21-20-15)12-5-3-4-6-13(12)18/h3-8H,18H2,1-2H3
InChIKeyFQHRLIPXVLXEKO-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'}

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Related Compounds

2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 114329336
2-[3-(3-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82810045
2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline
CID 86257239
5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 114329273
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 104797778
5-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 114329296
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43329885
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340
2-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65196544
2-[5-(4-aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 177381757
2-amino-6-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136712652
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 114329249) is 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1cc(-c2noc(-c3ccccc3N)n2)cc(C)c1Br.
What is the InChIKey of 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is FQHRLIPXVLXEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-9-7-11(8-10(2)14(9)17)15-19-16(21-20-15)12-5-3-4-6-13(12)18/h3-8H,18H2,1-2H3.
What are the key properties of 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline 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-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 114329249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).