1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride

C8H12ClN3O3 — CID 131182947

IUPAC1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1noc(C2=COCCO2)n1.Cl
InChIInChI=1S/C8H11N3O3.ClH/c1-9-4-7-10-8(14-11-7)6-5-12-2-3-13-6;/h5,9H,2-4H2,1H3;1H
InChIKeyZHYBUAHFDUVLHI-UHFFFAOYSA-N
MW233.65 g/mol
LogP0.56
Rot. Bonds3

About 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride

1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride (PubChem CID 131182947) has the molecular formula C8H12ClN3O3 and a molecular weight of 233.65 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride
PubChem CID131182947
Molecular FormulaC8H12ClN3O3
Molecular Weight233.65 g/mol
Exact Mass233.06
IUPAC Name1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride
SMILESCNCc1noc(C2=COCCO2)n1.Cl
InChIInChI=1S/C8H11N3O3.ClH/c1-9-4-7-10-8(14-11-7)6-5-12-2-3-13-6;/h5,9H,2-4H2,1H3;1H
InChIKeyZHYBUAHFDUVLHI-UHFFFAOYSA-N
XLogP0.56
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-1-[5-(2,4,6-trifluorophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 65100694
1-[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 62337907
1-[5-(1,3-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 102802205
1-[5-(3-iodothiophen-2-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 130575910
1-[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879923
1-methyl-4-[3-(methylaminomethyl)-1,2,4-oxadiazol-5-yl]pyridin-2-one
CID 104879927
N-methyl-2-[5-(4-propan-2-ylthiadiazol-5-yl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 65206378
1-[5-[4-bromo-2-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 107333428
N-[[5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 55065622
2-[5-(4,6-dimethyl-2-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 114269679
1-[5-(cyclobutylmethyl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine
CID 104879933
N-methyl-1-[5-(3-oxabicyclo[3.1.0]hexan-6-yl)-1,2,4-oxadiazol-3-yl]methanamine
CID 131165617

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride (CID 131182947) is 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride is CNCc1noc(C2=COCCO2)n1.Cl.
What is the InChIKey of 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is ZHYBUAHFDUVLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3.ClH/c1-9-4-7-10-8(14-11-7)6-5-12-2-3-13-6;/h5,9H,2-4H2,1H3;1H.
What are the key properties of 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride?
1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 233.65 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1,4-dioxin-5-yl)-1,2,4-oxadiazol-3-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 131182947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).