2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline

C14H17N3O3 — CID 65353326

IUPAC2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(-c2nc(C3COCCO3)no2)c1
InChIInChI=1S/C14H17N3O3/c1-8-5-9(2)12(15)10(6-8)14-16-13(17-20-14)11-7-18-3-4-19-11/h5-6,11H,3-4,7,15H2,1-2H3
InChIKeyLVTHAVCJEHLVNW-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.02
Rot. Bonds2

About 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline

2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline (PubChem CID 65353326) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline.

Molecular Properties

Compound Name2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
PubChem CID65353326
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
SMILESCc1cc(C)c(N)c(-c2nc(C3COCCO3)no2)c1
InChIInChI=1S/C14H17N3O3/c1-8-5-9(2)12(15)10(6-8)14-16-13(17-20-14)11-7-18-3-4-19-11/h5-6,11H,3-4,7,15H2,1-2H3
InChIKeyLVTHAVCJEHLVNW-UHFFFAOYSA-N
XLogP2.02
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2,2-dimethylcyclopropyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 107925129
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 114287316
3-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4-fluoroaniline
CID 65353797
4-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65353841
5-bromo-2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 65353742
2-[3-(3-ethylcyclopentyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 65413071
2,4-dimethyl-6-[3-(4-methylthiomorpholin-3-yl)-1,2,4-oxadiazol-5-yl]aniline
CID 103594888
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-4,6-dimethylaniline
CID 55177691
2,4-dimethyl-6-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 82007715
2,4-dimethyl-6-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)aniline
CID 116806836
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline
CID 63112617
3-[(3S)-oxolan-3-yl]-5-(2,4,6-trimethylphenyl)-1,2,4-oxadiazole
CID 97436766

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline?
The IUPAC name of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline (CID 65353326) is 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline.
What is the SMILES notation for 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline?
The canonical SMILES for 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline is Cc1cc(C)c(N)c(-c2nc(C3COCCO3)no2)c1.
What is the InChIKey of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline?
The InChIKey is LVTHAVCJEHLVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-8-5-9(2)12(15)10(6-8)14-16-13(17-20-14)11-7-18-3-4-19-11/h5-6,11H,3-4,7,15H2,1-2H3.
What are the key properties of 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline?
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline has a molecular weight of 275.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-4,6-dimethylaniline is sourced from PubChem (CID 65353326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).