4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol

C17H21NO5 — CID 10687095

IUPAC4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol
SMILESCOc1ccc(C(O)CNCc2ccc(O)cc2O)cc1OC
InChIInChI=1S/C17H21NO5/c1-22-16-6-4-11(7-17(16)23-2)15(21)10-18-9-12-3-5-13(19)8-14(12)20/h3-8,15,18-21H,9-10H2,1-2H3
InChIKeyHRHZBKADRGHBCL-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.94
Rot. Bonds7

About 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol

4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol (PubChem CID 10687095) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol
PubChem CID10687095
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol
SMILESCOc1ccc(C(O)CNCc2ccc(O)cc2O)cc1OC
InChIInChI=1S/C17H21NO5/c1-22-16-6-4-11(7-17(16)23-2)15(21)10-18-9-12-3-5-13(19)8-14(12)20/h3-8,15,18-21H,9-10H2,1-2H3
InChIKeyHRHZBKADRGHBCL-UHFFFAOYSA-N
XLogP1.94
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol with MolForge

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylamino]ethanol
CID 10851837
(1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol
CID 129390967
3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride
CID 138402625
4-[(2-methoxypropylamino)methyl]benzene-1,3-diol
CID 102696377
1-(3-fluorophenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 60896885
1-(4-fluoro-3-methylphenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 82315000
(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol
CID 94816511
2-[(2,4-dimethoxyphenyl)methylamino]-1-(4-fluorophenyl)ethanol
CID 73211515
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
4-[(2,3-dihydroxypropylamino)methyl]benzene-1,3-diol
CID 66176106
N-[2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]ethyl]acetamide
CID 82314341
4-[[(2-hydroxy-4-methylpentyl)amino]methyl]benzene-1,3-diol
CID 113232260

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol (CID 10687095) is 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol is COc1ccc(C(O)CNCc2ccc(O)cc2O)cc1OC.
What is the InChIKey of 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol?
The InChIKey is HRHZBKADRGHBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-22-16-6-4-11(7-17(16)23-2)15(21)10-18-9-12-3-5-13(19)8-14(12)20/h3-8,15,18-21H,9-10H2,1-2H3.
What are the key properties of 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol?
4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol has a molecular weight of 319.36 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol is sourced from PubChem (CID 10687095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).