[bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate

C11H15NO6 — CID 88702429

IUPAC[bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate
SMILESCC(O)N(OC(=O)c1cc(O)ccc1O)C(C)O
InChIInChI=1S/C11H15NO6/c1-6(13)12(7(2)14)18-11(17)9-5-8(15)3-4-10(9)16/h3-7,13-16H,1-2H3
InChIKeyQHNHFFKFSFSVNP-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.15
Rot. Bonds4

About [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate

[bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate (PubChem CID 88702429) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate.

Molecular Properties

Compound Name[bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate
PubChem CID88702429
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name[bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate
SMILESCC(O)N(OC(=O)c1cc(O)ccc1O)C(C)O
InChIInChI=1S/C11H15NO6/c1-6(13)12(7(2)14)18-11(17)9-5-8(15)3-4-10(9)16/h3-7,13-16H,1-2H3
InChIKeyQHNHFFKFSFSVNP-UHFFFAOYSA-N
XLogP0.15
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,5-dihydroxybenzoyl)-methylamino]propanoic acid
CID 107721641
2,5-dihydroxy-N-(2-hydroxypropyl)-N-methylbenzamide
CID 107722894
1-(2,5-dihydroxyphenyl)-3,4-dimethylpentan-1-one
CID 91141128
3-ethylpentan-3-yl 2,5-dihydroxybenzoate
CID 139603219
2,5-dihydroxybenzoic acid;methanol
CID 174970806
1-(2,5-dihydroxyphenyl)-3-methylbut-2-en-1-one
CID 86168329
N-[1-(diethylamino)-1-oxopropan-2-yl]-2,5-dihydroxybenzamide
CID 107723639
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659
N-(1-bromopropan-2-yl)-2,5-dihydroxy-N-methylbenzamide
CID 107726127
N-(2-aminopropyl)-2,5-dihydroxy-N-methylbenzamide
CID 107726322
2,5-dihydroxy-N-(2-hydroxyethyl)-N-propan-2-ylbenzamide
CID 107722686
2,5-dihydroxy-N-(3-oxobutan-2-yl)benzamide
CID 107722174

Frequently Asked Questions

What is the IUPAC name of [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate?
The IUPAC name of [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate (CID 88702429) is [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate.
What is the SMILES notation for [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate?
The canonical SMILES for [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate is CC(O)N(OC(=O)c1cc(O)ccc1O)C(C)O.
What is the InChIKey of [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate?
The InChIKey is QHNHFFKFSFSVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-6(13)12(7(2)14)18-11(17)9-5-8(15)3-4-10(9)16/h3-7,13-16H,1-2H3.
What are the key properties of [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate?
[bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate has a molecular weight of 257.24 g/mol, XLogP of 0.15, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(1-hydroxyethyl)amino] 2,5-dihydroxybenzoate is sourced from PubChem (CID 88702429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).