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

C14H18BrN3O2 — CID 116702429

IUPAC2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCCC(OCC)c1noc(-c2cccc(Br)c2N)n1
InChIInChI=1S/C14H18BrN3O2/c1-3-6-11(19-4-2)13-17-14(20-18-13)9-7-5-8-10(15)12(9)16/h5,7-8,11H,3-4,6,16H2,1-2H3
InChIKeyLVXJPLCXCREFDK-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.96
Rot. Bonds6

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

2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline (PubChem CID 116702429) has the molecular formula C14H18BrN3O2 and a molecular weight of 340.22 g/mol. Its IUPAC name is 2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
PubChem CID116702429
Molecular FormulaC14H18BrN3O2
Molecular Weight340.22 g/mol
Exact Mass339.06
IUPAC Name2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
SMILESCCCC(OCC)c1noc(-c2cccc(Br)c2N)n1
InChIInChI=1S/C14H18BrN3O2/c1-3-6-11(19-4-2)13-17-14(20-18-13)9-7-5-8-10(15)12(9)16/h5,7-8,11H,3-4,6,16H2,1-2H3
InChIKeyLVXJPLCXCREFDK-UHFFFAOYSA-N
XLogP3.96
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-(3-butan-2-yl-1,2,4-oxadiazol-5-yl)aniline
CID 63719054
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116702182
3-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702314
4-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904268
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886108
4-bromo-2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702036
2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813831
2-[2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116702123
1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61326456
(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565568
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116701873
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116702014

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
The IUPAC name of 2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline (CID 116702429) is 2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
The canonical SMILES for 2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline is CCCC(OCC)c1noc(-c2cccc(Br)c2N)n1.
What is the InChIKey of 2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
The InChIKey is LVXJPLCXCREFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O2/c1-3-6-11(19-4-2)13-17-14(20-18-13)9-7-5-8-10(15)12(9)16/h5,7-8,11H,3-4,6,16H2,1-2H3.
What are the key properties of 2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline?
2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline has a molecular weight of 340.22 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline is sourced from PubChem (CID 116702429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).