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

C13H16ClN3O2 — CID 116704550

IUPAC4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(C)(C)c1noc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C13H16ClN3O2/c1-4-18-13(2,3)12-16-11(19-17-12)9-7-8(14)5-6-10(9)15/h5-7H,4,15H2,1-3H3
InChIKeyVOWVBPGCNCBMMU-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.24
Rot. Bonds4

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

4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116704550) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116704550
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(C)(C)c1noc(-c2cc(Cl)ccc2N)n1
InChIInChI=1S/C13H16ClN3O2/c1-4-18-13(2,3)12-16-11(19-17-12)9-7-8(14)5-6-10(9)15/h5-7H,4,15H2,1-3H3
InChIKeyVOWVBPGCNCBMMU-UHFFFAOYSA-N
XLogP3.24
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 29269319
2-bromo-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704510
2-amino-4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 136872362
2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methylphenol
CID 136965333
2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740580
3-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136928508
2-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)-4-chloroaniline
CID 55229981
3-bromo-5-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704430
3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116740948
4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740617
2-[5-(5-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325269
4-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751304

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 116704550) is 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is CCOC(C)(C)c1noc(-c2cc(Cl)ccc2N)n1.
What is the InChIKey of 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is VOWVBPGCNCBMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2/c1-4-18-13(2,3)12-16-11(19-17-12)9-7-8(14)5-6-10(9)15/h5-7H,4,15H2,1-3H3.
What are the key properties of 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 281.74 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116704550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).