4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol

C12H15N3O4 — CID 103953412

IUPAC4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCc1noc(CCNCc2ccc(O)c(O)c2O)n1
InChIInChI=1S/C12H15N3O4/c1-7-14-10(19-15-7)4-5-13-6-8-2-3-9(16)12(18)11(8)17/h2-3,13,16-18H,4-6H2,1H3
InChIKeyCIRYLZAGGLXSNJ-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.83
Rot. Bonds5

About 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol

4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953412) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol
PubChem CID103953412
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCc1noc(CCNCc2ccc(O)c(O)c2O)n1
InChIInChI=1S/C12H15N3O4/c1-7-14-10(19-15-7)4-5-13-6-8-2-3-9(16)12(18)11(8)17/h2-3,13,16-18H,4-6H2,1H3
InChIKeyCIRYLZAGGLXSNJ-UHFFFAOYSA-N
XLogP0.83
TPSA111.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenol
CID 103922840
N-[(2-chlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648016
[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 106419648
N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103845009
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
CID 71368052
2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethanol
CID 106416605
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzoic acid
CID 114185805
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]propan-2-ol
CID 106416371
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417109
N-[(5-bromofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103527173

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol (CID 103953412) is 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol is Cc1noc(CCNCc2ccc(O)c(O)c2O)n1.
What is the InChIKey of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol?
The InChIKey is CIRYLZAGGLXSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-7-14-10(19-15-7)4-5-13-6-8-2-3-9(16)12(18)11(8)17/h2-3,13,16-18H,4-6H2,1H3.
What are the key properties of 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol?
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol has a molecular weight of 265.27 g/mol, XLogP of 0.83, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).