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

C15H11Cl2N3O — CID 100558702

IUPAC3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nc(-c2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C15H11Cl2N3O/c1-8-10(3-2-4-13(8)18)15-19-14(20-21-15)11-6-5-9(16)7-12(11)17/h2-7H,18H2,1H3
InChIKeyRBJWCJANOAJKQM-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.60
Rot. Bonds2

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

3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (PubChem CID 100558702) has the molecular formula C15H11Cl2N3O and a molecular weight of 320.18 g/mol. Its IUPAC name is 3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
PubChem CID100558702
Molecular FormulaC15H11Cl2N3O
Molecular Weight320.18 g/mol
Exact Mass319.03
IUPAC Name3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
SMILESCc1c(N)cccc1-c1nc(-c2ccc(Cl)cc2Cl)no1
InChIInChI=1S/C15H11Cl2N3O/c1-8-10(3-2-4-13(8)18)15-19-14(20-21-15)11-6-5-9(16)7-12(11)17/h2-7H,18H2,1H3
InChIKeyRBJWCJANOAJKQM-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

5-(4-Chlorophenyl)-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 745721
3-(2-Chlorobenzyl)-5-(4-chlorophenyl)-1,2,4-oxadiazole
CID 874773
5-(2,4-Dichlorophenyl)-3-phenyl-1,2,4-oxadiazole
CID 695652
5-(2-Chloro-4-methylphenyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 885594
3-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577837
N-tert-butyl-2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]benzamide
CID 665490
3-(4-Chlorobenzyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 883703
5-Chloro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 29274687
3-(4-Chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 875810
2-(5-Phenyl-1,2,4-oxadiazol-3-yl)aniline
CID 12908869
4-(3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl)aniline
CID 17604854
3-(2-Chlorophenyl)-5-(2,4-dichlorophenyl)-1,2,4-oxadiazole
CID 888221

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The IUPAC name of 3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline (CID 100558702) is 3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline.
What is the SMILES notation for 3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The canonical SMILES for 3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is Cc1c(N)cccc1-c1nc(-c2ccc(Cl)cc2Cl)no1.
What is the InChIKey of 3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
The InChIKey is RBJWCJANOAJKQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2N3O/c1-8-10(3-2-4-13(8)18)15-19-14(20-21-15)11-6-5-9(16)7-12(11)17/h2-7H,18H2,1H3.
What are the key properties of 3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline?
3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-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 3-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline is sourced from PubChem (CID 100558702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).