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

C16H15N3O — CID 97057805

IUPAC3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(C)c(-c2noc(-c3cccc(N)c3)n2)c1
InChIInChI=1S/C16H15N3O/c1-10-6-7-11(2)14(8-10)15-18-16(20-19-15)12-4-3-5-13(17)9-12/h3-9H,17H2,1-2H3
InChIKeyQLPVLLYYALQUQR-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.60
Rot. Bonds2

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

3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 97057805) has the molecular formula C16H15N3O and a molecular weight of 265.32 g/mol. Its IUPAC name is 3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID97057805
Molecular FormulaC16H15N3O
Molecular Weight265.32 g/mol
Exact Mass265.12
IUPAC Name3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCc1ccc(C)c(-c2noc(-c3cccc(N)c3)n2)c1
InChIInChI=1S/C16H15N3O/c1-10-6-7-11(2)14(8-10)15-18-16(20-19-15)12-4-3-5-13(17)9-12/h3-9H,17H2,1-2H3
InChIKeyQLPVLLYYALQUQR-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

3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 28534056
3-[3-(2-iodophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 23008151
4-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 63654204
5-(3-aminophenyl)-1,2,4-oxadiazol-3-amine
CID 65417275
5-(6-chloro-3-pyridinyl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole
CID 97057988
3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 63652636
3-[3-(5-fluoro-2-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63845762
5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 55165620
3-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)aniline
CID 43627796
5-(2-chloro-3-pyridinyl)-3-(2,5-dimethylphenyl)-1,2,4-oxadiazole
CID 97057852
2-methyl-5-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenol
CID 63850250
3-[5-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 103844013

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline (CID 97057805) is 3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline is Cc1ccc(C)c(-c2noc(-c3cccc(N)c3)n2)c1.
What is the InChIKey of 3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is QLPVLLYYALQUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O/c1-10-6-7-11(2)14(8-10)15-18-16(20-19-15)12-4-3-5-13(17)9-12/h3-9H,17H2,1-2H3.
What are the key properties of 3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline?
3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-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 3-[3-(2,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 97057805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).