2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline

C16H20BrN3O — CID 65392853

IUPAC2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC1CCC(c2noc(-c3cccc(Br)c3N)n2)CC1
InChIInChI=1S/C16H20BrN3O/c1-2-10-6-8-11(9-7-10)15-19-16(21-20-15)12-4-3-5-13(17)14(12)18/h3-5,10-11H,2,6-9,18H2,1H3
InChIKeyCLDRMILDFSEDPL-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.77
Rot. Bonds3

About 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline

2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65392853) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65392853
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC1CCC(c2noc(-c3cccc(Br)c3N)n2)CC1
InChIInChI=1S/C16H20BrN3O/c1-2-10-6-8-11(9-7-10)15-19-16(21-20-15)12-4-3-5-13(17)14(12)18/h3-5,10-11H,2,6-9,18H2,1H3
InChIKeyCLDRMILDFSEDPL-UHFFFAOYSA-N
XLogP4.77
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050902
2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392847
2-bromo-6-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 63113320
3-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65395135
2-chloro-6-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)aniline
CID 112707854
4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 115296591
4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751161
2-[2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65412676
2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63719054
5-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-2-amine
CID 65395546
2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 65413071
4-chloro-3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65412866

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65392853) is 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is CCC1CCC(c2noc(-c3cccc(Br)c3N)n2)CC1.
What is the InChIKey of 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is CLDRMILDFSEDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-2-10-6-8-11(9-7-10)15-19-16(21-20-15)12-4-3-5-13(17)14(12)18/h3-5,10-11H,2,6-9,18H2,1H3.
What are the key properties of 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 350.26 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65392853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).