3,5-diamino-4-(2-hydroxyethylamino)benzoic acid

C9H13N3O3 — CID 57078185

IUPAC3,5-diamino-4-(2-hydroxyethylamino)benzoic acid
SMILESNc1cc(C(=O)O)cc(N)c1NCCO
InChIInChI=1S/C9H13N3O3/c10-6-3-5(9(14)15)4-7(11)8(6)12-1-2-13/h3-4,12-13H,1-2,10-11H2,(H,14,15)
InChIKeyMJQRIVSBKGUGEK-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.05
Rot. Bonds4

About 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid

3,5-diamino-4-(2-hydroxyethylamino)benzoic acid (PubChem CID 57078185) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid.

Molecular Properties

Compound Name3,5-diamino-4-(2-hydroxyethylamino)benzoic acid
PubChem CID57078185
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name3,5-diamino-4-(2-hydroxyethylamino)benzoic acid
SMILESNc1cc(C(=O)O)cc(N)c1NCCO
InChIInChI=1S/C9H13N3O3/c10-6-3-5(9(14)15)4-7(11)8(6)12-1-2-13/h3-4,12-13H,1-2,10-11H2,(H,14,15)
InChIKeyMJQRIVSBKGUGEK-UHFFFAOYSA-N
XLogP-0.05
TPSA121.60 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-diaminoanilino)ethanol
CID 23362032
4-[2-amino-5-(2-hydroxyethylamino)phenyl]benzoic acid
CID 18371515
2-amino-4-(2-hydroxyethylamino)benzoic acid
CID 175322504
2-(2,4-diamino-6-phenylanilino)ethanol
CID 156539300
2-(2-hydroxyethylamino)pyridine-4-carboxylic acid
CID 53408816
2-(2-hydroxyethylamino)ethanol;terephthalic acid
CID 70636860
2-[3,5-bis[4-carboxy-6-(2-hydroxyethylamino)-2-pyridinyl]cyclohexyl]-6-(2-hydroxyethylamino)pyridine-4-carboxylic acid
CID 25125005
3,4-diamino-5-cyanobenzoic acid
CID 131052899
3-(2-hydroxyethylamino)-4-methyl-5-nitrobenzoic acid
CID 62487645
3,5-diamino-4-(2H-tetrazol-5-yl)benzoic acid
CID 121474244
3-amino-4-[(4-amino-4-oxobutyl)amino]benzoic acid
CID 54888280
2-[2,6-diamino-4-(trifluoromethylsulfinyl)anilino]acetic acid
CID 21238962

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid?
The IUPAC name of 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid (CID 57078185) is 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid.
What is the SMILES notation for 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid?
The canonical SMILES for 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid is Nc1cc(C(=O)O)cc(N)c1NCCO.
What is the InChIKey of 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid?
The InChIKey is MJQRIVSBKGUGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c10-6-3-5(9(14)15)4-7(11)8(6)12-1-2-13/h3-4,12-13H,1-2,10-11H2,(H,14,15).
What are the key properties of 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid?
3,5-diamino-4-(2-hydroxyethylamino)benzoic acid has a molecular weight of 211.22 g/mol, XLogP of -0.05, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-(2-hydroxyethylamino)benzoic acid is sourced from PubChem (CID 57078185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).