4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol

C21H19NO6 — CID 16659012

IUPAC4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C21H19NO6/c23-16-4-1-13(7-18(16)25)10-22(11-14-2-5-17(24)19(26)8-14)15-3-6-20-21(9-15)28-12-27-20/h1-9,23-26H,10-12H2
InChIKeyFQPNWTQWSMOJRB-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.44
Rot. Bonds5

About 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol

4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol (PubChem CID 16659012) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol.

Molecular Properties

Compound Name4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol
PubChem CID16659012
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol
SMILESOc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3c(c2)OCO3)cc1O
InChIInChI=1S/C21H19NO6/c23-16-4-1-13(7-18(16)25)10-22(11-14-2-5-17(24)19(26)8-14)15-3-6-20-21(9-15)28-12-27-20/h1-9,23-26H,10-12H2
InChIKeyFQPNWTQWSMOJRB-UHFFFAOYSA-N
XLogP3.44
TPSA102.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(6-Nitro-1,3-benzodioxol-5-yl)methyl]-4-phenylpiperazine
CID 791323
1-((2H-1,3-Benzodioxol-5-yl)methyl)-4-phenylpiperazine
CID 765879
5-(1,3-Diphenylimidazolidin-2-yl)-2-methoxyphenol
CID 749779
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 53329791
1-(2-Methylphenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 1377108
Piperazine, 1-(1,3-benzodioxol-5-yl)-4-((3,4,5-trimethoxyphenyl)methyl)-, dihydrochloride
CID 3062154
Litcubinine
CID 85190560
4-((Benzo[d][1,3]dioxol-5-ylamino)methyl)benzene-1,2-diol
CID 28491869
[2-Acetyloxy-4-[(1,3-benzodioxol-5-ylamino)methyl]phenyl] acetate
CID 52946684
5-methyl-6H-[1,3]dioxolo[4,5-j]phenanthridin-2-ol
CID 86574385
5-[2-(4-Hydroxyphenyl)ethyl-methylamino]-2-methoxyphenol
CID 69610924
(7S,12aR)-3-methoxy-7-methyl-5,6,12,12a-tetrahydroindolo[2,1-a]isoquinolin-7-ium-2,9,10-triol
CID 163188205

Frequently Asked Questions

What is the IUPAC name of 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol?
The IUPAC name of 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol (CID 16659012) is 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol.
What is the SMILES notation for 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol?
The canonical SMILES for 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol is Oc1ccc(CN(Cc2ccc(O)c(O)c2)c2ccc3c(c2)OCO3)cc1O.
What is the InChIKey of 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol?
The InChIKey is FQPNWTQWSMOJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c23-16-4-1-13(7-18(16)25)10-22(11-14-2-5-17(24)19(26)8-14)15-3-6-20-21(9-15)28-12-27-20/h1-9,23-26H,10-12H2.
What are the key properties of 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol?
4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol has a molecular weight of 381.38 g/mol, XLogP of 3.44, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1,3-benzodioxol-5-yl-[(3,4-dihydroxyphenyl)methyl]amino]methyl]benzene-1,2-diol is sourced from PubChem (CID 16659012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).