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

C16H15N3O — CID 43525136

IUPAC4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(N)cc3)no2)cc1C
InChIInChI=1S/C16H15N3O/c1-10-3-4-13(9-11(10)2)16-18-15(19-20-16)12-5-7-14(17)8-6-12/h3-9H,17H2,1-2H3
InChIKeyIYEHTWPESLPTSQ-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.60
Rot. Bonds2

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

4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline (PubChem CID 43525136) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
PubChem CID43525136
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
SMILESCc1ccc(-c2nc(-c3ccc(N)cc3)no2)cc1C
InChIInChI=1S/C16H15N3O/c1-10-3-4-13(9-11(10)2)16-18-15(19-20-16)12-5-7-14(17)8-6-12/h3-9H,17H2,1-2H3
InChIKeyIYEHTWPESLPTSQ-UHFFFAOYSA-N
XLogP3.60
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.60
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

4-[5-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 63195043
5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-amine;hydrochloride
CID 76848383
2-methyl-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)aniline
CID 28539900
2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847232
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847320
4-[5-(3,5-dichlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525094
5-(3-chloro-4-methylphenyl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 931247
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
2-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325497
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253
4-[5-(2-fluoro-3-methylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 80717873
3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The IUPAC name of 4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline (CID 43525136) is 4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The canonical SMILES for 4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline is Cc1ccc(-c2nc(-c3ccc(N)cc3)no2)cc1C.
What is the InChIKey of 4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
The InChIKey is IYEHTWPESLPTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-10-3-4-13(9-11(10)2)16-18-15(19-20-16)12-5-7-14(17)8-6-12/h3-9H,17H2,1-2H3.
What are the key properties of 4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline?
4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline has a molecular weight of 265.32 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline is sourced from PubChem (CID 43525136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).