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

C15H21N3O2 — CID 116703046

IUPAC2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
SMILESCCOC(c1noc(-c2c(C)cccc2N)n1)C(C)C
InChIInChI=1S/C15H21N3O2/c1-5-19-13(9(2)3)14-17-15(20-18-14)12-10(4)7-6-8-11(12)16/h6-9,13H,5,16H2,1-4H3
InChIKeyOEWWHSLNKNTJBR-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.36
Rot. Bonds5

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

2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline (PubChem CID 116703046) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline.

Molecular Properties

Compound Name2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
PubChem CID116703046
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
SMILESCCOC(c1noc(-c2c(C)cccc2N)n1)C(C)C
InChIInChI=1S/C15H21N3O2/c1-5-19-13(9(2)3)14-17-15(20-18-14)12-10(4)7-6-8-11(12)16/h6-9,13H,5,16H2,1-4H3
InChIKeyOEWWHSLNKNTJBR-UHFFFAOYSA-N
XLogP3.36
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.36
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-ethoxybutyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline
CID 116702182
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116703194
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 116703169
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 116701873
[3-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 116703177
4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-3-amine
CID 116703289
2-chloro-4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]aniline
CID 116703123
5-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-2-methoxyaniline
CID 116703236
2-[4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 116703234
[6-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanamine
CID 116703053
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136790025
4-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethyl-1,2-thiazol-5-amine
CID 116703073

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
The IUPAC name of 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline (CID 116703046) is 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline.
What is the SMILES notation for 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
The canonical SMILES for 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline is CCOC(c1noc(-c2c(C)cccc2N)n1)C(C)C.
What is the InChIKey of 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
The InChIKey is OEWWHSLNKNTJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-5-19-13(9(2)3)14-17-15(20-18-14)12-10(4)7-6-8-11(12)16/h6-9,13H,5,16H2,1-4H3.
What are the key properties of 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline?
2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline has a molecular weight of 275.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylaniline is sourced from PubChem (CID 116703046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).