4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol

C16H20N2O6 — CID 71368052

IUPAC4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNCCNCc2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C16H20N2O6/c19-11-3-1-9(13(21)15(11)23)7-17-5-6-18-8-10-2-4-12(20)16(24)14(10)22/h1-4,17-24H,5-8H2
InChIKeyGRVVFAIDMOIPOE-UHFFFAOYSA-N
MW336.34 g/mol
LogP0.80
Rot. Bonds7

About 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol

4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol (PubChem CID 71368052) has the molecular formula C16H20N2O6 and a molecular weight of 336.34 g/mol. Its IUPAC name is 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol.

Molecular Properties

Compound Name4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
PubChem CID71368052
Molecular FormulaC16H20N2O6
Molecular Weight336.34 g/mol
Exact Mass336.13
IUPAC Name4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol
SMILESOc1ccc(CNCCNCc2ccc(O)c(O)c2O)c(O)c1O
InChIInChI=1S/C16H20N2O6/c19-11-3-1-9(13(21)15(11)23)7-17-5-6-18-8-10-2-4-12(20)16(24)14(10)22/h1-4,17-24H,5-8H2
InChIKeyGRVVFAIDMOIPOE-UHFFFAOYSA-N
XLogP0.80
TPSA145.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.34
LogP ≤ 50.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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'}

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

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Related Compounds

4-[(3-methylsulfinylpropylamino)methyl]benzene-1,2,3-triol
CID 103953538
4-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 107730832
4-(hydrazinylmethyl)benzene-1,2,3-triol;methanol
CID 90472349
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
CID 138502169
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953412
4-[[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 107730834
4-[[3-(triazol-1-yl)propylamino]methyl]benzene-1,2,3-triol
CID 107731008
3-[2-[(2,3-dihydroxyphenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83116209
4-[[3-(5-methyl-1H-pyrazol-4-yl)propylamino]methyl]benzene-1,2,3-triol
CID 103953159
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]benzene-1,2,3-triol
CID 103953108
4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzene-1,2,3-triol
CID 103953323
N-[(2,3,4-trihydroxyphenyl)methyl]acetamide
CID 160759755

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol?
The IUPAC name of 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol (CID 71368052) is 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol.
What is the SMILES notation for 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol?
The canonical SMILES for 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol is Oc1ccc(CNCCNCc2ccc(O)c(O)c2O)c(O)c1O.
What is the InChIKey of 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol?
The InChIKey is GRVVFAIDMOIPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O6/c19-11-3-1-9(13(21)15(11)23)7-17-5-6-18-8-10-2-4-12(20)16(24)14(10)22/h1-4,17-24H,5-8H2.
What are the key properties of 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol?
4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol has a molecular weight of 336.34 g/mol, XLogP of 0.80, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,3,4-trihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,2,3-triol is sourced from PubChem (CID 71368052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).