4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol

C11H13N3O3 — CID 54903566

IUPAC4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol
SMILESCc1noc(CNCc2ccc(O)c(O)c2)n1
InChIInChI=1S/C11H13N3O3/c1-7-13-11(17-14-7)6-12-5-8-2-3-9(15)10(16)4-8/h2-4,12,15-16H,5-6H2,1H3
InChIKeyNJIYDNHVDSDIQS-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.08
Rot. Bonds4

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

4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol (PubChem CID 54903566) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol
PubChem CID54903566
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol
SMILESCc1noc(CNCc2ccc(O)c(O)c2)n1
InChIInChI=1S/C11H13N3O3/c1-7-13-11(17-14-7)6-12-5-8-2-3-9(15)10(16)4-8/h2-4,12,15-16H,5-6H2,1H3
InChIKeyNJIYDNHVDSDIQS-UHFFFAOYSA-N
XLogP1.08
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(methoxymethyl)phenyl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 60977325
1-(4-imidazol-1-ylphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 61015233
[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
N-[(4-bromo-3-methylphenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103717247
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953412
1-(5-chlorothiophen-2-yl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 61014211
2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-1-[4-(2-methylpropyl)phenyl]ethanol
CID 61014998
1-(2-methoxy-5-methylphenyl)-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 54903130
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
4-fluoro-3-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzoic acid
CID 107452603
5-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]furan-3-carboxylic acid
CID 104608731
[4-chloro-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]phenyl]methanol
CID 110929576

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol (CID 54903566) is 4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol is Cc1noc(CNCc2ccc(O)c(O)c2)n1.
What is the InChIKey of 4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is NJIYDNHVDSDIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-7-13-11(17-14-7)6-12-5-8-2-3-9(15)10(16)4-8/h2-4,12,15-16H,5-6H2,1H3.
What are the key properties of 4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol?
4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 235.24 g/mol, XLogP of 1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 54903566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).