4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol

C22H32N2O6 — CID 69304247

IUPAC4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol
SMILESOc1ccc(CC(O)NCCCCCCNC(O)Cc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)13-21(29)23-9-3-1-2-4-10-24-22(30)14-16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
InChIKeyXZJAMJHQDJRFFD-UHFFFAOYSA-N
MW420.51 g/mol
LogP1.67
Rot. Bonds13

About 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol

4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol (PubChem CID 69304247) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol
PubChem CID69304247
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Name4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol
SMILESOc1ccc(CC(O)NCCCCCCNC(O)Cc2ccc(O)c(O)c2)cc1O
InChIInChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)13-21(29)23-9-3-1-2-4-10-24-22(30)14-16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2
InChIKeyXZJAMJHQDJRFFD-UHFFFAOYSA-N
XLogP1.67
TPSA145.44 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 51.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol with MolForge

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Related Compounds

4-[2-hydroxy-2-(propylamino)ethyl]benzene-1,2-diol
CID 68739135
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-[(2S)-2-hydroxybutyl]benzene-1,2-diol
CID 130427556
4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
CID 172869127
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol
CID 10806627
3-(3,4-dihydroxyphenyl)-2-(hydroxymethylamino)propanoic acid;hydrochloride
CID 70443121
N-[5-[2-[6-(2,2-difluoro-2-phenylethoxy)hexylamino]-2-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 88537953
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
3-(3,4-dihydroxyphenyl)-2-hydroxypropanehydrazide
CID 53245952
4-[(3-hydroxypropylamino)methyl]benzene-1,2-diol
CID 28714440
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol?
The IUPAC name of 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol (CID 69304247) is 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol.
What is the SMILES notation for 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol?
The canonical SMILES for 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol is Oc1ccc(CC(O)NCCCCCCNC(O)Cc2ccc(O)c(O)c2)cc1O.
What is the InChIKey of 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol?
The InChIKey is XZJAMJHQDJRFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c25-17-7-5-15(11-19(17)27)13-21(29)23-9-3-1-2-4-10-24-22(30)14-16-6-8-18(26)20(28)12-16/h5-8,11-12,21-30H,1-4,9-10,13-14H2.
What are the key properties of 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol?
4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol has a molecular weight of 420.51 g/mol, XLogP of 1.67, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]amino]hexylamino]-2-hydroxyethyl]benzene-1,2-diol is sourced from PubChem (CID 69304247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).