2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

C13H15N3O3 — CID 65353536

IUPAC2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccccc1Cc1nc(C2COCCO2)no1
InChIInChI=1S/C13H15N3O3/c14-10-4-2-1-3-9(10)7-12-15-13(16-19-12)11-8-17-5-6-18-11/h1-4,11H,5-8,14H2
InChIKeyONXWQQSVCSWMEK-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.33
Rot. Bonds3

About 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline

2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (PubChem CID 65353536) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
PubChem CID65353536
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline
SMILESNc1ccccc1Cc1nc(C2COCCO2)no1
InChIInChI=1S/C13H15N3O3/c14-10-4-2-1-3-9(10)7-12-15-13(16-19-12)11-8-17-5-6-18-11/h1-4,11H,5-8,14H2
InChIKeyONXWQQSVCSWMEK-UHFFFAOYSA-N
XLogP1.33
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.33
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-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 115826071
2-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]aniline
CID 62536508
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 65353018
2-[[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 62535937
2-[2-[3-(4-methylmorpholin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 107273778
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 65351798
2-[[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740545
(2S)-2-[5-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-methylmorpholine
CID 97343741
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 65351704
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 114286517
1-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 65351799
2-[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]-6-fluoroaniline
CID 114287316

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The IUPAC name of 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline (CID 65353536) is 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline.
What is the SMILES notation for 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The canonical SMILES for 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline is Nc1ccccc1Cc1nc(C2COCCO2)no1.
What is the InChIKey of 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
The InChIKey is ONXWQQSVCSWMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-10-4-2-1-3-9(10)7-12-15-13(16-19-12)11-8-17-5-6-18-11/h1-4,11H,5-8,14H2.
What are the key properties of 2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline?
2-[[3-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]aniline has a molecular weight of 261.28 g/mol, XLogP of 1.33, 3 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]methyl]aniline is sourced from PubChem (CID 65353536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).