2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid

C13H19N3O3 — CID 104500037

IUPAC2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
SMILESNc1cc(N2CCN(CCO)CC2)ccc1C(=O)O
InChIInChI=1S/C13H19N3O3/c14-12-9-10(1-2-11(12)13(18)19)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2,(H,18,19)
InChIKeyMKCFAPVKLLCNLM-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.08
Rot. Bonds4

About 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid

2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid (PubChem CID 104500037) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
PubChem CID104500037
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
SMILESNc1cc(N2CCN(CCO)CC2)ccc1C(=O)O
InChIInChI=1S/C13H19N3O3/c14-12-9-10(1-2-11(12)13(18)19)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2,(H,18,19)
InChIKeyMKCFAPVKLLCNLM-UHFFFAOYSA-N
XLogP0.08
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
CID 53408978
2-amino-4-thiomorpholin-4-ylbenzoic acid
CID 104500038
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213964
2-amino-4-(8-azaspiro[4.5]decan-8-yl)benzoic acid
CID 104500617
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
CID 107225241
2-[2-amino-5-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]acetonitrile
CID 102623882
2-amino-4-(4-ethoxypiperidin-1-yl)benzoic acid
CID 113419739
2-amino-4-[2-(hydroxymethyl)morpholin-4-yl]benzoic acid
CID 104500811
1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
CID 104528796
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108
2-amino-4-(3-ethylpiperidin-1-yl)benzoic acid
CID 104500277

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid (CID 104500037) is 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid is Nc1cc(N2CCN(CCO)CC2)ccc1C(=O)O.
What is the InChIKey of 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid?
The InChIKey is MKCFAPVKLLCNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-12-9-10(1-2-11(12)13(18)19)16-5-3-15(4-6-16)7-8-17/h1-2,9,17H,3-8,14H2,(H,18,19).
What are the key properties of 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid?
2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.08, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 104500037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).