N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline

C12H15N3O3 — CID 63685700

IUPACN-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline
SMILESCOC(CNc1cccc(-c2nnco2)c1)OC
InChIInChI=1S/C12H15N3O3/c1-16-11(17-2)7-13-10-5-3-4-9(6-10)12-15-14-8-18-12/h3-6,8,11,13H,7H2,1-2H3
InChIKeyUMNCWSCLXKKWLH-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.77
Rot. Bonds6

About N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline

N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline (PubChem CID 63685700) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline
PubChem CID63685700
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC NameN-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline
SMILESCOC(CNc1cccc(-c2nnco2)c1)OC
InChIInChI=1S/C12H15N3O3/c1-16-11(17-2)7-13-10-5-3-4-9(6-10)12-15-14-8-18-12/h3-6,8,11,13H,7H2,1-2H3
InChIKeyUMNCWSCLXKKWLH-UHFFFAOYSA-N
XLogP1.77
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline (CID 63685700) is N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline is COC(CNc1cccc(-c2nnco2)c1)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline?
The InChIKey is UMNCWSCLXKKWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-16-11(17-2)7-13-10-5-3-4-9(6-10)12-15-14-8-18-12/h3-6,8,11,13H,7H2,1-2H3.
What are the key properties of N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline?
N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline has a molecular weight of 249.27 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3-(1,3,4-oxadiazol-2-yl)aniline is sourced from PubChem (CID 63685700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).