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

C13H16ClN3O2 — CID 116702480

IUPAC5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCCC(OC)c1noc(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C13H16ClN3O2/c1-3-4-11(18-2)12-16-13(19-17-12)9-6-5-8(14)7-10(9)15/h5-7,11H,3-4,15H2,1-2H3
InChIKeyPASGTVOYRSWSQJ-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.46
Rot. Bonds5

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

5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116702480) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116702480
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCCC(OC)c1noc(-c2ccc(Cl)cc2N)n1
InChIInChI=1S/C13H16ClN3O2/c1-3-4-11(18-2)12-16-13(19-17-12)9-6-5-8(14)7-10(9)15/h5-7,11H,3-4,15H2,1-2H3
InChIKeyPASGTVOYRSWSQJ-UHFFFAOYSA-N
XLogP3.46
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702452
5-chloro-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704198
2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-4-nitroaniline
CID 116702670
2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813831
5-ethyl-3-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 116702712
5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diamine
CID 107811752
2-amino-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 116702518
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 116702488
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702314
5-chloro-2-(3-methyl-1,2,4-oxadiazol-5-yl)aniline
CID 28529083
4-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136983312
2-[2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]phenyl]acetonitrile
CID 106527278

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116702480) is 5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline is CCCC(OC)c1noc(-c2ccc(Cl)cc2N)n1.
What is the InChIKey of 5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is PASGTVOYRSWSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-3-4-11(18-2)12-16-13(19-17-12)9-6-5-8(14)7-10(9)15/h5-7,11H,3-4,15H2,1-2H3.
What are the key properties of 5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 281.74 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116702480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).