5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid

C21H19NO6 — CID 3894

IUPAC5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
InChIKeyULTTYPMRMMDONC-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.41
Rot. Bonds6

About 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid

5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid (PubChem CID 3894) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
PubChem CID3894
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O
InChIInChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
InChIKeyULTTYPMRMMDONC-UHFFFAOYSA-N
XLogP3.41
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Lavendustin C
CID 3896
Lavendustin B
CID 3895
2-hydroxy-5-[N-[(2,5-dihydroxyphenyl)methyl] amino]-benzoic acid 3-phenylpropyl ester
CID 9821918
5-(2,5-Dihydroxy-benzylamino)-2-hydroxy-benzoic acid methyl ester
CID 10085557
2-Hydroxy-5-((2-hydroxybenzyl)amino)benzoic acid
CID 10106602
Ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10357604
(4-Propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10476486
5-((4-((4-Butylphenyl)ethynyl)benzyl)(hexyl)amino)-2-hydroxybenzoic acid
CID 11497282
Tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10019589
Phenyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10020830
5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxy-N-[(2-methylpropan-2-yl)oxy]benzamide
CID 10043236
(3-Hydroxyphenyl) 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10044469

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid (CID 3894) is 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid is O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O.
What is the InChIKey of 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid?
The InChIKey is ULTTYPMRMMDONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c23-16-6-8-19(25)14(9-16)12-22(11-13-3-1-2-4-18(13)24)15-5-7-20(26)17(10-15)21(27)28/h1-10,23-26H,11-12H2,(H,27,28).
What are the key properties of 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid?
5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid has a molecular weight of 381.38 g/mol, XLogP of 3.41, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 3894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).