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

C12H13N3O3 — CID 117369999

IUPAC[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1ccc2c(c1-c1noc(CN)n1)OCCO2
InChIInChI=1S/C12H13N3O3/c1-7-2-3-8-11(17-5-4-16-8)10(7)12-14-9(6-13)18-15-12/h2-3H,4-6,13H2,1H3
InChIKeyVHLYYFWGKSQVIZ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.27
Rot. Bonds2

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

[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine (PubChem CID 117369999) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is [3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine.

Molecular Properties

Compound Name[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
PubChem CID117369999
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
SMILESCc1ccc2c(c1-c1noc(CN)n1)OCCO2
InChIInChI=1S/C12H13N3O3/c1-7-2-3-8-11(17-5-4-16-8)10(7)12-14-9(6-13)18-15-12/h2-3H,4-6,13H2,1H3
InChIKeyVHLYYFWGKSQVIZ-UHFFFAOYSA-N
XLogP1.27
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[3-(7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117416691
[3-[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-1,2,4-oxadiazol-5-yl]methanamine
CID 117443998
[3-(5-methoxy-1,3-benzodioxol-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117375304
[3-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117467452
[3-(2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117463577
[3-(6-chloro-2,3-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117348084
[3-(2-methoxy-3,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117338150
[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-(2-chloro-3-fluoro-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117356000
[3-(2,3-dihydro-1-benzofuran-4-yl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117309097
[3-(2-chloro-3-methoxy-6-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117387064
[3-(2,3-dimethoxy-4,6-dimethylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 117412435

Frequently Asked Questions

What is the IUPAC name of [3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The IUPAC name of [3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine (CID 117369999) is [3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine.
What is the SMILES notation for [3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The canonical SMILES for [3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine is Cc1ccc2c(c1-c1noc(CN)n1)OCCO2.
What is the InChIKey of [3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
The InChIKey is VHLYYFWGKSQVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-7-2-3-8-11(17-5-4-16-8)10(7)12-14-9(6-13)18-15-12/h2-3H,4-6,13H2,1H3.
What are the key properties of [3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine?
[3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine has a molecular weight of 247.25 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-5-yl]methanamine is sourced from PubChem (CID 117369999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).