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

C16H20BrN3O — CID 115296591

IUPAC4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC1CCCC(c2noc(-c3cc(N)ccc3Br)n2)C1
InChIInChI=1S/C16H20BrN3O/c1-2-10-4-3-5-11(8-10)15-19-16(21-20-15)13-9-12(18)6-7-14(13)17/h6-7,9-11H,2-5,8,18H2,1H3
InChIKeyIKYKXEYDMJRPDJ-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.77
Rot. Bonds3

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

4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 115296591) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID115296591
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCC1CCCC(c2noc(-c3cc(N)ccc3Br)n2)C1
InChIInChI=1S/C16H20BrN3O/c1-2-10-4-3-5-11(8-10)15-19-16(21-20-15)13-9-12(18)6-7-14(13)17/h6-7,9-11H,2-5,8,18H2,1H3
InChIKeyIKYKXEYDMJRPDJ-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

4-bromo-3-(3-cyclobutyl-1,2,4-oxadiazol-5-yl)aniline
CID 113281173
4-chloro-3-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65412866
5-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-amine
CID 65401824
5-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]thiophen-2-amine
CID 65401013
2-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 65402238
4-bromo-2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885773
4-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-amine
CID 65400403
4-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904152
5-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
CID 65412668
2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 65413071
2-chloro-6-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107050902
2-bromo-6-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65392853

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline (CID 115296591) is 4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is CCC1CCCC(c2noc(-c3cc(N)ccc3Br)n2)C1.
What is the InChIKey of 4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is IKYKXEYDMJRPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-2-10-4-3-5-11(8-10)15-19-16(21-20-15)13-9-12(18)6-7-14(13)17/h6-7,9-11H,2-5,8,18H2,1H3.
What are the key properties of 4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline?
4-bromo-3-[3-(3-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 4-bromo-3-[3-(3-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 115296591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).