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

C13H15BrN4O2 — CID 79078232

IUPAC2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCN1CCOC(c2noc(-c3ccc(N)c(Br)c3)n2)C1
InChIInChI=1S/C13H15BrN4O2/c1-18-4-5-19-11(7-18)12-16-13(20-17-12)8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7,15H2,1H3
InChIKeyQYZHTJFYRUFEDU-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.08
Rot. Bonds2

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

2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 79078232) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is 2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID79078232
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC Name2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCN1CCOC(c2noc(-c3ccc(N)c(Br)c3)n2)C1
InChIInChI=1S/C13H15BrN4O2/c1-18-4-5-19-11(7-18)12-16-13(20-17-12)8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7,15H2,1H3
InChIKeyQYZHTJFYRUFEDU-UHFFFAOYSA-N
XLogP2.08
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-[3-(4-ethylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79665076
2-fluoro-5-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79077241
2-bromo-5-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 104938053
3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 79086384
2-[5-(4-methoxyphenyl)-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
CID 75483942
3-methyl-2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79078448
4-chloro-3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 79077142
2-[5-(2,5-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
CID 75483946
2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392847
(2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
CID 97343741
2-bromo-4-(3-cycloheptyl-1,2,4-oxadiazol-5-yl)aniline
CID 65391085
2-methyl-3-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]phenol
CID 82831065

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline (CID 79078232) is 2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline is CN1CCOC(c2noc(-c3ccc(N)c(Br)c3)n2)C1.
What is the InChIKey of 2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is QYZHTJFYRUFEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-18-4-5-19-11(7-18)12-16-13(20-17-12)8-2-3-10(15)9(14)6-8/h2-3,6,11H,4-5,7,15H2,1H3.
What are the key properties of 2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 339.19 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 79078232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).