2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline

C15H21N3O2 — CID 116702182

IUPAC2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
SMILESCCCC(OCC)c1noc(-c2c(C)cccc2N)n1
InChIInChI=1S/C15H21N3O2/c1-4-7-12(19-5-2)14-17-15(20-18-14)13-10(3)8-6-9-11(13)16/h6,8-9,12H,4-5,7,16H2,1-3H3
InChIKeyIRJMGYPUDXGJGH-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.50
Rot. Bonds6

About 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline

2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline (PubChem CID 116702182) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
PubChem CID116702182
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
SMILESCCCC(OCC)c1noc(-c2c(C)cccc2N)n1
InChIInChI=1S/C15H21N3O2/c1-4-7-12(19-5-2)14-17-15(20-18-14)13-10(3)8-6-9-11(13)16/h6,8-9,12H,4-5,7,16H2,1-3H3
InChIKeyIRJMGYPUDXGJGH-UHFFFAOYSA-N
XLogP3.50
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.50
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-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116703046
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116701873
2-bromo-6-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702429
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
(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]-4-methylaniline
CID 116702014
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-4-iodophenol
CID 136886108
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 116702020
2-chloro-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116702452
2-bromo-5-[3-(1-methoxybutyl)-1,2,4-oxadiazol-5-yl]aniline
CID 107813831
1-[5-(2,3-dimethylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61326456

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
The IUPAC name of 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline (CID 116702182) is 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline.
What is the SMILES notation for 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
The canonical SMILES for 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline is CCCC(OCC)c1noc(-c2c(C)cccc2N)n1.
What is the InChIKey of 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
The InChIKey is IRJMGYPUDXGJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-4-7-12(19-5-2)14-17-15(20-18-14)13-10(3)8-6-9-11(13)16/h6,8-9,12H,4-5,7,16H2,1-3H3.
What are the key properties of 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline has a molecular weight of 275.35 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline is sourced from PubChem (CID 116702182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).