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

C16H20BrN3O — CID 65392847

IUPAC2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC1CCC(c2noc(-c3ccc(N)c(Br)c3)n2)CC1
InChIInChI=1S/C16H20BrN3O/c1-2-10-3-5-11(6-4-10)15-19-16(21-20-15)12-7-8-14(18)13(17)9-12/h7-11H,2-6,18H2,1H3
InChIKeyQLEGQHJRJRFIHK-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.77
Rot. Bonds3

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

2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 65392847) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID65392847
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC1CCC(c2noc(-c3ccc(N)c(Br)c3)n2)CC1
InChIInChI=1S/C16H20BrN3O/c1-2-10-3-5-11(6-4-10)15-19-16(21-20-15)12-7-8-14(18)13(17)9-12/h7-11H,2-6,18H2,1H3
InChIKeyQLEGQHJRJRFIHK-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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (CID 65392847) is 2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is CCC1CCC(c2noc(-c3ccc(N)c(Br)c3)n2)CC1.
What is the InChIKey of 2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is QLEGQHJRJRFIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-2-10-3-5-11(6-4-10)15-19-16(21-20-15)12-7-8-14(18)13(17)9-12/h7-11H,2-6,18H2,1H3.
What are the key properties of 2-bromo-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-4-[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-4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 65392847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).