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

C13H20N2O3 — CID 79083126

IUPAC3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol
SMILESCN1CCOC(CNCc2cccc(O)c2O)C1
InChIInChI=1S/C13H20N2O3/c1-15-5-6-18-11(9-15)8-14-7-10-3-2-4-12(16)13(10)17/h2-4,11,14,16-17H,5-9H2,1H3
InChIKeyXZCIQZOFRKOCCT-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.52
Rot. Bonds4

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

3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol (PubChem CID 79083126) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol
PubChem CID79083126
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol
SMILESCN1CCOC(CNCc2cccc(O)c2O)C1
InChIInChI=1S/C13H20N2O3/c1-15-5-6-18-11(9-15)8-14-7-10-3-2-4-12(16)13(10)17/h2-4,11,14,16-17H,5-9H2,1H3
InChIKeyXZCIQZOFRKOCCT-UHFFFAOYSA-N
XLogP0.52
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol?
The IUPAC name of 3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol (CID 79083126) is 3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol?
The canonical SMILES for 3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol is CN1CCOC(CNCc2cccc(O)c2O)C1.
What is the InChIKey of 3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol?
The InChIKey is XZCIQZOFRKOCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-15-5-6-18-11(9-15)8-14-7-10-3-2-4-12(16)13(10)17/h2-4,11,14,16-17H,5-9H2,1H3.
What are the key properties of 3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol?
3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol has a molecular weight of 252.31 g/mol, XLogP of 0.52, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-methylmorpholin-2-yl)methylamino]methyl]benzene-1,2-diol is sourced from PubChem (CID 79083126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).