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

C14H18ClN3O2 — CID 116740617

IUPAC4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(C)(CC)c1noc(-c2cc(N)ccc2Cl)n1
InChIInChI=1S/C14H18ClN3O2/c1-4-14(3,19-5-2)13-17-12(20-18-13)10-8-9(16)6-7-11(10)15/h6-8H,4-5,16H2,1-3H3
InChIKeyRCCLOXZYKBHZEK-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.63
Rot. Bonds5

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

4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116740617) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116740617
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCOC(C)(CC)c1noc(-c2cc(N)ccc2Cl)n1
InChIInChI=1S/C14H18ClN3O2/c1-4-14(3,19-5-2)13-17-12(20-18-13)10-8-9(16)6-7-11(10)15/h6-8H,4-5,16H2,1-3H3
InChIKeyRCCLOXZYKBHZEK-UHFFFAOYSA-N
XLogP3.63
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.63
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

2,4-dichloro-6-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116740580
3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-5-ethylthiophen-2-amine
CID 116740708
3-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116740948
4-chloro-3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704233
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886118
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylphenol
CID 136751308
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116743995
4-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904536
2-[5-(5-bromo-2-chlorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61325051
4-chloro-2-[3-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 116704550
3-[3-(2-methoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 116740359
2-chloro-6-[3-(3-ethoxypentan-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 107051243

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 116740617) is 4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is CCOC(C)(CC)c1noc(-c2cc(N)ccc2Cl)n1.
What is the InChIKey of 4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is RCCLOXZYKBHZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-4-14(3,19-5-2)13-17-12(20-18-13)10-8-9(16)6-7-11(10)15/h6-8H,4-5,16H2,1-3H3.
What are the key properties of 4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 295.77 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116740617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).