2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline

C14H19N3O3 — CID 29279587

IUPAC2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(-c2nc(C(C)(C)C)no2)cc1OC
InChIInChI=1S/C14H19N3O3/c1-14(2,3)13-16-12(20-17-13)8-6-10(18-4)11(19-5)7-9(8)15/h6-7H,15H2,1-5H3
InChIKeyNKPUIVCHOLJYKU-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.63
Rot. Bonds3

About 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline

2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline (PubChem CID 29279587) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline
PubChem CID29279587
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(-c2nc(C(C)(C)C)no2)cc1OC
InChIInChI=1S/C14H19N3O3/c1-14(2,3)13-16-12(20-17-13)8-6-10(18-4)11(19-5)7-9(8)15/h6-7H,15H2,1-5H3
InChIKeyNKPUIVCHOLJYKU-UHFFFAOYSA-N
XLogP2.63
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline?
The IUPAC name of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline (CID 29279587) is 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline?
The canonical SMILES for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline is COc1cc(N)c(-c2nc(C(C)(C)C)no2)cc1OC.
What is the InChIKey of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline?
The InChIKey is NKPUIVCHOLJYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-14(2,3)13-16-12(20-17-13)8-6-10(18-4)11(19-5)7-9(8)15/h6-7H,15H2,1-5H3.
What are the key properties of 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline?
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline has a molecular weight of 277.32 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,5-dimethoxyaniline is sourced from PubChem (CID 29279587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).