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

C15H12ClN3O — CID 63652636

IUPAC3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C15H12ClN3O/c1-9-5-6-12(17)8-13(9)15-18-14(19-20-15)10-3-2-4-11(16)7-10/h2-8H,17H2,1H3
InChIKeyCKKXZJLODDVCRN-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.95
Rot. Bonds2

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

3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 63652636) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID63652636
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCc1ccc(N)cc1-c1nc(-c2cccc(Cl)c2)no1
InChIInChI=1S/C15H12ClN3O/c1-9-5-6-12(17)8-13(9)15-18-14(19-20-15)10-3-2-4-11(16)7-10/h2-8H,17H2,1H3
InChIKeyCKKXZJLODDVCRN-UHFFFAOYSA-N
XLogP3.95
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.95
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-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43329885
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 43152104
2-bromo-6-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63113341
4-methyl-3-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847320
3-(3-chlorophenyl)-5-(4-methylpyrimidin-5-yl)-1,2,4-oxadiazole
CID 99130253
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 61399103
5-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 64527311
3-[3-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 81261221
3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 97057805
4-chloro-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 106503322
3-(3-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 102175113

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The IUPAC name of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 63652636) is 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is Cc1ccc(N)cc1-c1nc(-c2cccc(Cl)c2)no1.
What is the InChIKey of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is CKKXZJLODDVCRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c1-9-5-6-12(17)8-13(9)15-18-14(19-20-15)10-3-2-4-11(16)7-10/h2-8H,17H2,1H3.
What are the key properties of 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline has a molecular weight of 285.73 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is sourced from PubChem (CID 63652636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).