2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid

C15H15NO4 — CID 129069377

IUPAC2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1C(O)Nc1ccc(CO)cc1
InChIInChI=1S/C15H15NO4/c17-9-10-5-7-11(8-6-10)16-14(18)12-3-1-2-4-13(12)15(19)20/h1-8,14,16-18H,9H2,(H,19,20)
InChIKeyMBYJEODEOARURI-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.98
Rot. Bonds5

About 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid

2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid (PubChem CID 129069377) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid
PubChem CID129069377
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid
SMILESO=C(O)c1ccccc1C(O)Nc1ccc(CO)cc1
InChIInChI=1S/C15H15NO4/c17-9-10-5-7-11(8-6-10)16-14(18)12-3-1-2-4-13(12)15(19)20/h1-8,14,16-18H,9H2,(H,19,20)
InChIKeyMBYJEODEOARURI-UHFFFAOYSA-N
XLogP1.98
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid?
The IUPAC name of 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid (CID 129069377) is 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid.
What is the SMILES notation for 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid?
The canonical SMILES for 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid is O=C(O)c1ccccc1C(O)Nc1ccc(CO)cc1.
What is the InChIKey of 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid?
The InChIKey is MBYJEODEOARURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-9-10-5-7-11(8-6-10)16-14(18)12-3-1-2-4-13(12)15(19)20/h1-8,14,16-18H,9H2,(H,19,20).
What are the key properties of 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid?
2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 1.98, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[4-(hydroxymethyl)anilino]methyl]benzoic acid is sourced from PubChem (CID 129069377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).