5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline

C14H17BrN4O2 — CID 79665321

IUPAC5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCN1CCOC(c2noc(-c3ccc(Br)cc3N)n2)C1
InChIInChI=1S/C14H17BrN4O2/c1-2-19-5-6-20-12(8-19)13-17-14(21-18-13)10-4-3-9(15)7-11(10)16/h3-4,7,12H,2,5-6,8,16H2,1H3
InChIKeyIUTKKFOLZSCFJN-UHFFFAOYSA-N
MW353.22 g/mol
LogP2.47
Rot. Bonds3

About 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline

5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79665321) has the molecular formula C14H17BrN4O2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79665321
Molecular FormulaC14H17BrN4O2
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCN1CCOC(c2noc(-c3ccc(Br)cc3N)n2)C1
InChIInChI=1S/C14H17BrN4O2/c1-2-19-5-6-20-12(8-19)13-17-14(21-18-13)10-4-3-9(15)7-11(10)16/h3-4,7,12H,2,5-6,8,16H2,1H3
InChIKeyIUTKKFOLZSCFJN-UHFFFAOYSA-N
XLogP2.47
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 79665321) is 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline is CCN1CCOC(c2noc(-c3ccc(Br)cc3N)n2)C1.
What is the InChIKey of 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is IUTKKFOLZSCFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN4O2/c1-2-19-5-6-20-12(8-19)13-17-14(21-18-13)10-4-3-9(15)7-11(10)16/h3-4,7,12H,2,5-6,8,16H2,1H3.
What are the key properties of 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 353.22 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79665321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).