2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline

C12H14ClN3O — CID 55229981

IUPAC2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
SMILESCCC(C)c1noc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H14ClN3O/c1-3-7(2)11-15-12(17-16-11)9-6-8(13)4-5-10(9)14/h4-7H,3,14H2,1-2H3
InChIKeyFMEWSGWKTMIOCT-UHFFFAOYSA-N
MW251.72 g/mol
LogP3.49
Rot. Bonds3

About 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline

2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline (PubChem CID 55229981) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline.

Molecular Properties

Compound Name2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
PubChem CID55229981
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
SMILESCCC(C)c1noc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C12H14ClN3O/c1-3-7(2)11-15-12(17-16-11)9-6-8(13)4-5-10(9)14/h4-7H,3,14H2,1-2H3
InChIKeyFMEWSGWKTMIOCT-UHFFFAOYSA-N
XLogP3.49
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 53.49
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-bromo-2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63718145
4-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-2-methylaniline
CID 63717575
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-5-nitroaniline
CID 63717386
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 29269319
3-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4,5-dimethylaniline
CID 55229788
2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63719054
2-[5-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62653150
4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704550
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702020
4-iodo-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63111122
4-chloro-2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65422097
5-chloro-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704198

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline?
The IUPAC name of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline (CID 55229981) is 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline.
What is the SMILES notation for 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline?
The canonical SMILES for 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline is CCC(C)c1noc(-c2cc(Cl)ccc2N)n1.
What is the InChIKey of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline?
The InChIKey is FMEWSGWKTMIOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-3-7(2)11-15-12(17-16-11)9-6-8(13)4-5-10(9)14/h4-7H,3,14H2,1-2H3.
What are the key properties of 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline?
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline has a molecular weight of 251.72 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline is sourced from PubChem (CID 55229981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).