2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline

C15H13N3O — CID 86257239

IUPAC2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline
SMILESCc1cc(-c2noc(-c3ccccc3)n2)ccc1N
InChIInChI=1S/C15H13N3O/c1-10-9-12(7-8-13(10)16)14-17-15(19-18-14)11-5-3-2-4-6-11/h2-9H,16H2,1H3
InChIKeyQABJVKTYQGRGNS-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.29
Rot. Bonds2

About 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline

2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline (PubChem CID 86257239) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline.

Molecular Properties

Compound Name2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline
PubChem CID86257239
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline
SMILESCc1cc(-c2noc(-c3ccccc3)n2)ccc1N
InChIInChI=1S/C15H13N3O/c1-10-9-12(7-8-13(10)16)14-17-15(19-18-14)11-5-3-2-4-6-11/h2-9H,16H2,1H3
InChIKeyQABJVKTYQGRGNS-UHFFFAOYSA-N
XLogP3.29
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.29
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-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 43514837
4-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 81494253
2-methyl-4-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 106847232
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 114329249
4-[5-(2,4-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-2-methylaniline
CID 100559235
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 107916360
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 107916362
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
2-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)phenol
CID 63851081
4-[5-(3,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 43525136
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline?
The IUPAC name of 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline (CID 86257239) is 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline.
What is the SMILES notation for 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline?
The canonical SMILES for 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline is Cc1cc(-c2noc(-c3ccccc3)n2)ccc1N.
What is the InChIKey of 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline?
The InChIKey is QABJVKTYQGRGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-10-9-12(7-8-13(10)16)14-17-15(19-18-14)11-5-3-2-4-6-11/h2-9H,16H2,1H3.
What are the key properties of 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline?
2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline has a molecular weight of 251.29 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(5-phenyl-1,2,4-oxadiazol-3-yl)aniline is sourced from PubChem (CID 86257239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).