3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid

C21H19NO6 — CID 69250563

IUPAC3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)c1O
InChIInChI=1S/C21H19NO6/c23-15-8-9-19(25)14(10-15)12-22(11-13-4-1-2-7-18(13)24)17-6-3-5-16(20(17)26)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
InChIKeySBLTVRKEFWQPLX-UHFFFAOYSA-N
MW381.38 g/mol
LogP3.41
Rot. Bonds6

About 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid

3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid (PubChem CID 69250563) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
PubChem CID69250563
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)c1O
InChIInChI=1S/C21H19NO6/c23-15-8-9-19(25)14(10-15)12-22(11-13-4-1-2-7-18(13)24)17-6-3-5-16(20(17)26)21(27)28/h1-10,23-26H,11-12H2,(H,27,28)
InChIKeySBLTVRKEFWQPLX-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

2-[[2-(2-hydroxyphenyl)acetyl]-methylamino]benzoic acid
CID 80743167
2-hydroxybenzoic acid;2-(2-hydroxyphenyl)acetic acid
CID 70273337
benzene-1,3-diol;2-[2-(carboxymethyl)phenyl]acetic acid
CID 21468463
3-(2,5-dihydroxyphenyl)phthalic acid
CID 151355033
2-hydroxybenzene-1,3-dicarboxylic acid;methane
CID 174853771
2-hydroxybenzoic acid;praseodymium
CID 87786006
2-[2-[carboxymethyl-[(2,5-dihydroxyphenyl)methyl]amino]ethyl-[(2,5-dihydroxyphenyl)methyl]amino]acetic acid
CID 70833151
5-hydroxy-2-[(2-hydroxyphenoxy)methyl]benzoic acid
CID 117221103
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
2,3-dihydroxybenzoic acid;2,4-dihydroxybenzoic acid;2,5-dihydroxybenzoic acid;3,5-dihydroxybenzoic acid
CID 158139782
2-[2-carboxy-N-(carboxylatomethyl)anilino]acetate
CID 21263475
2-[2-[(3-hydroxy-N-methylanilino)methyl]phenyl]acetic acid
CID 107736699

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid (CID 69250563) is 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid is O=C(O)c1cccc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)c1O.
What is the InChIKey of 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid?
The InChIKey is SBLTVRKEFWQPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c23-15-8-9-19(25)14(10-15)12-22(11-13-4-1-2-7-18(13)24)17-6-3-5-16(20(17)26)21(27)28/h1-10,23-26H,11-12H2,(H,27,28).
What are the key properties of 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid?
3-[(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 3-[(2,5-dihydroxyphenyl)methyl-[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 69250563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).