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

C13H19NO4 — CID 103953590

IUPAC4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCC(NCc1ccc(O)c(O)c1O)C1CCOC1
InChIInChI=1S/C13H19NO4/c1-8(10-4-5-18-7-10)14-6-9-2-3-11(15)13(17)12(9)16/h2-3,8,10,14-17H,4-7H2,1H3
InChIKeyVCCUBINDIRPJIC-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.32
Rot. Bonds4

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

4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol (PubChem CID 103953590) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol
PubChem CID103953590
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol
SMILESCC(NCc1ccc(O)c(O)c1O)C1CCOC1
InChIInChI=1S/C13H19NO4/c1-8(10-4-5-18-7-10)14-6-9-2-3-11(15)13(17)12(9)16/h2-3,8,10,14-17H,4-7H2,1H3
InChIKeyVCCUBINDIRPJIC-UHFFFAOYSA-N
XLogP1.32
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.32
H-Bond Donors ≤ 54
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'}

Analyze 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol with MolForge

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Related Compounds

2-methyl-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115907787
2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115655218
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzene-1,2,3-triol
CID 107730932
4-chloro-2-methoxy-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 104646424
N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655135
N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115660141
4-methoxy-2-[[1-(oxan-4-yl)ethylamino]methyl]phenol
CID 103902332
N-[(3-ethylthiophen-2-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115727626
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655289
N-[(2-methoxy-5-methylphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655223
N-[(2-methoxy-3-pyridinyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 113260159
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655174

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol (CID 103953590) is 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol is CC(NCc1ccc(O)c(O)c1O)C1CCOC1.
What is the InChIKey of 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol?
The InChIKey is VCCUBINDIRPJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(10-4-5-18-7-10)14-6-9-2-3-11(15)13(17)12(9)16/h2-3,8,10,14-17H,4-7H2,1H3.
What are the key properties of 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol?
4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol has a molecular weight of 253.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 103953590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).