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

C12H15N3O2 — CID 79613479

IUPAC2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCOC(C)c1noc(-c2cc(C)ccc2N)n1
InChIInChI=1S/C12H15N3O2/c1-7-4-5-10(13)9(6-7)12-14-11(15-17-12)8(2)16-3/h4-6,8H,13H2,1-3H3
InChIKeyBKQVIUMFMBLCNY-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.33
Rot. Bonds3

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

2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (PubChem CID 79613479) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.

Molecular Properties

Compound Name2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
PubChem CID79613479
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
SMILESCOC(C)c1noc(-c2cc(C)ccc2N)n1
InChIInChI=1S/C12H15N3O2/c1-7-4-5-10(13)9(6-7)12-14-11(15-17-12)8(2)16-3/h4-6,8H,13H2,1-3H3
InChIKeyBKQVIUMFMBLCNY-UHFFFAOYSA-N
XLogP2.33
TPSA74.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The IUPAC name of 2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline (CID 79613479) is 2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline.
What is the SMILES notation for 2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The canonical SMILES for 2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is COC(C)c1noc(-c2cc(C)ccc2N)n1.
What is the InChIKey of 2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
The InChIKey is BKQVIUMFMBLCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7-4-5-10(13)9(6-7)12-14-11(15-17-12)8(2)16-3/h4-6,8H,13H2,1-3H3.
What are the key properties of 2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline?
2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline has a molecular weight of 233.27 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline is sourced from PubChem (CID 79613479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).