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

C15H11Cl2N3O — CID 100559235

IUPAC4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
SMILESCc1cc(-c2noc(-c3ccc(Cl)cc3Cl)n2)ccc1N
InChIInChI=1S/C15H11Cl2N3O/c1-8-6-9(2-5-13(8)18)14-19-15(21-20-14)11-4-3-10(16)7-12(11)17/h2-7H,18H2,1H3
InChIKeyLQSLGWHLQOXZFK-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.60
Rot. Bonds2

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

4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline (PubChem CID 100559235) has the molecular formula C15H11Cl2N3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
PubChem CID100559235
Molecular FormulaC15H11Cl2N3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
SMILESCc1cc(-c2noc(-c3ccc(Cl)cc3Cl)n2)ccc1N
InChIInChI=1S/C15H11Cl2N3O/c1-8-6-9(2-5-13(8)18)14-19-15(21-20-14)11-4-3-10(16)7-12(11)17/h2-7H,18H2,1H3
InChIKeyLQSLGWHLQOXZFK-UHFFFAOYSA-N
XLogP4.60
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.60
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-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253
3-(4-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 1372272
5-chloro-2-[3-(3-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63094638
3-(3-bromophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 8895091
2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline
CID 86257239
5-(2,4-dichlorophenyl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 702922
3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 100558702
5-(4-bromophenyl)-3-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 19326479
4-[5-(2-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103763599
5-(2,4-dichlorophenyl)-3-pyridin-3-yl-1,2,4-oxadiazole
CID 699599
4-(4-chloro-2-methylphenyl)-2-methylaniline
CID 172652420
2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847232

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The IUPAC name of 4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline (CID 100559235) is 4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline.
What is the SMILES notation for 4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The canonical SMILES for 4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline is Cc1cc(-c2noc(-c3ccc(Cl)cc3Cl)n2)ccc1N.
What is the InChIKey of 4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline?
The InChIKey is LQSLGWHLQOXZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O/c1-8-6-9(2-5-13(8)18)14-19-15(21-20-14)11-4-3-10(16)7-12(11)17/h2-7H,18H2,1H3.
What are the key properties of 4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline?
4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline has a molecular weight of 320.18 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline is sourced from PubChem (CID 100559235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).