[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine

C13H15N3O4 — CID 117443998

IUPAC[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOCc1c(-c2noc(CN)n2)ccc2c1OCCO2
InChIInChI=1S/C13H15N3O4/c1-17-7-9-8(13-15-11(6-14)20-16-13)2-3-10-12(9)19-5-4-18-10/h2-3H,4-7,14H2,1H3
InChIKeyPEJVIQDKIRQWPJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.11
Rot. Bonds4

About [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine

[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117443998) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117443998
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
SMILESCOCc1c(-c2noc(CN)n2)ccc2c1OCCO2
InChIInChI=1S/C13H15N3O4/c1-17-7-9-8(13-15-11(6-14)20-16-13)2-3-10-12(9)19-5-4-18-10/h2-3H,4-7,14H2,1H3
InChIKeyPEJVIQDKIRQWPJ-UHFFFAOYSA-N
XLogP1.11
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine with MolForge

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Related Compounds

[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117369999
[3-[7-(methoxymethyl)-1,3-benzodioxol-4-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117412050
[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117467452
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
O-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]hydroxylamine
CID 117323146
[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117375304
[3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117416691
[3-(5-chloro-6-propan-2-yl-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117494358
[3-(7-bromo-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117479683
[3-[3,5-dimethoxy-4-(methoxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117447663
[3-(4-methoxy-2,3,5-trimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82479882
2-amino-1-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 117346426

Frequently Asked Questions

What is the IUPAC name of [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine (CID 117443998) is [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine is COCc1c(-c2noc(CN)n2)ccc2c1OCCO2.
What is the InChIKey of [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is PEJVIQDKIRQWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-17-7-9-8(13-15-11(6-14)20-16-13)2-3-10-12(9)19-5-4-18-10/h2-3H,4-7,14H2,1H3.
What are the key properties of [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine?
[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 277.28 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117443998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).