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

C12H14ClN3O — CID 79405198

IUPAC2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline
SMILESCCCCc1noc(-c2c(N)cccc2Cl)n1
InChIInChI=1S/C12H14ClN3O/c1-2-3-7-10-15-12(17-16-10)11-8(13)5-4-6-9(11)14/h4-6H,2-3,7,14H2,1H3
InChIKeyYVRXDDBXSOTIIL-UHFFFAOYSA-N
MW251.72 g/mol
LogP3.31
Rot. Bonds4

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

2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline (PubChem CID 79405198) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline.

Molecular Properties

Compound Name2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline
PubChem CID79405198
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline
SMILESCCCCc1noc(-c2c(N)cccc2Cl)n1
InChIInChI=1S/C12H14ClN3O/c1-2-3-7-10-15-12(17-16-10)11-8(13)5-4-6-9(11)14/h4-6H,2-3,7,14H2,1H3
InChIKeyYVRXDDBXSOTIIL-UHFFFAOYSA-N
XLogP3.31
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 53.31
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-Chloro-2-nitrophenyl)-3-phenyl-1,2,4-oxadiazole
CID 891545
5-(4-Chloro-2-nitrophenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 891547
2-(3-Phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 577836
5-Chloro-2-(3-phenyl-1,2,4-oxadiazol-5-yl)aniline
CID 29274687
2-(5-Phenyl-1,2,4-oxadiazol-3-yl)aniline
CID 12908869
2-(3-Methyl-1,2,4-oxadiazol-5-yl)aniline
CID 12676682
2-Chloro-4-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 64319002
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-2,2,2-trifluoroacetamide
CID 2797897
2-[3-(4-Methylphenyl)-1,2,4-oxadiazol-5-YL]aniline
CID 12262467
2-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]phenylamine
CID 30028515
2-[5-(2-Aminophenyl)-1,2,4-oxadiazol-3-yl]aniline
CID 172468998
5-(2-Chlorophenyl)-3-propyl-1,2,4-oxadiazole
CID 869984

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline?
The IUPAC name of 2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline (CID 79405198) is 2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline.
What is the SMILES notation for 2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline?
The canonical SMILES for 2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline is CCCCc1noc(-c2c(N)cccc2Cl)n1.
What is the InChIKey of 2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline?
The InChIKey is YVRXDDBXSOTIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-3-7-10-15-12(17-16-10)11-8(13)5-4-6-9(11)14/h4-6H,2-3,7,14H2,1H3.
What are the key properties of 2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline?
2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline has a molecular weight of 251.72 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-1,2,4-oxadiazol-5-yl)-3-chloroaniline is sourced from PubChem (CID 79405198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).