4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol

C16H20N2O4 — CID 138502169

IUPAC4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCNCc2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C16H20N2O4/c19-13-3-1-11(15(21)7-13)9-17-5-6-18-10-12-2-4-14(20)8-16(12)22/h1-4,7-8,17-22H,5-6,9-10H2
InChIKeyHGQIXLHGMXQMBI-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.39
Rot. Bonds7

About 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol

4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol (PubChem CID 138502169) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
PubChem CID138502169
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol
SMILESOc1ccc(CNCCNCc2ccc(O)cc2O)c(O)c1
InChIInChI=1S/C16H20N2O4/c19-13-3-1-11(15(21)7-13)9-17-5-6-18-10-12-2-4-14(20)8-16(12)22/h1-4,7-8,17-22H,5-6,9-10H2
InChIKeyHGQIXLHGMXQMBI-UHFFFAOYSA-N
XLogP1.39
TPSA104.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.35
LogP ≤ 51.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2,4-dihydroxyphenyl)methylamino]methyl]benzene-1,3-diol
CID 154092442
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
3-[(2,4-dihydroxyphenyl)methylamino]propanamide
CID 43553298
4-[(5,5,5-trifluoropentylamino)methyl]benzene-1,3-diol
CID 113321749
4-[(hydroxyamino)methyl]benzene-1,3-diol
CID 10261303
4-[(4-hydroxypentylamino)methyl]benzene-1,3-diol
CID 107267932
4-[(2-phenylsulfanylethylamino)methyl]benzene-1,3-diol
CID 54880997
5-[(2,4-dihydroxyphenyl)methylamino]pentanenitrile
CID 115614389
4-[(3-hydroxypentylamino)methyl]benzene-1,3-diol
CID 115703170
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
CID 103740181
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]benzene-1,3-diol
CID 113232266
4-[(3-propan-2-yloxypropylamino)methyl]benzene-1,3-diol
CID 28726669

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol?
The IUPAC name of 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol (CID 138502169) is 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol?
The canonical SMILES for 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol is Oc1ccc(CNCCNCc2ccc(O)cc2O)c(O)c1.
What is the InChIKey of 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol?
The InChIKey is HGQIXLHGMXQMBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-13-3-1-11(15(21)7-13)9-17-5-6-18-10-12-2-4-14(20)8-16(12)22/h1-4,7-8,17-22H,5-6,9-10H2.
What are the key properties of 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol?
4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol has a molecular weight of 304.35 g/mol, XLogP of 1.39, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,4-dihydroxyphenyl)methylamino]ethylamino]methyl]benzene-1,3-diol is sourced from PubChem (CID 138502169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).