N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine

C13H15N3O3 — CID 55065622

IUPACN-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2cccc3c2OCCO3)n1
InChIInChI=1S/C13H15N3O3/c1-2-14-8-11-15-13(19-16-11)9-4-3-5-10-12(9)18-7-6-17-10/h3-5,14H,2,6-8H2,1H3
InChIKeyJNKAFVVMUMLVJN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.62
Rot. Bonds4

About N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine

N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (PubChem CID 55065622) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
PubChem CID55065622
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
SMILESCCNCc1noc(-c2cccc3c2OCCO3)n1
InChIInChI=1S/C13H15N3O3/c1-2-14-8-11-15-13(19-16-11)9-4-3-5-10-12(9)18-7-6-17-10/h3-5,14H,2,6-8H2,1H3
InChIKeyJNKAFVVMUMLVJN-UHFFFAOYSA-N
XLogP1.62
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine (CID 55065622) is N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is CCNCc1noc(-c2cccc3c2OCCO3)n1.
What is the InChIKey of N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
The InChIKey is JNKAFVVMUMLVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-14-8-11-15-13(19-16-11)9-4-3-5-10-12(9)18-7-6-17-10/h3-5,14H,2,6-8H2,1H3.
What are the key properties of N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine?
N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine has a molecular weight of 261.28 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine is sourced from PubChem (CID 55065622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).