4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid

C14H20N2O4 — CID 82796667

IUPAC4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1N1CCC(OCCO)CC1
InChIInChI=1S/C14H20N2O4/c15-12-2-1-10(14(18)19)9-13(12)16-5-3-11(4-6-16)20-8-7-17/h1-2,9,11,17H,3-8,15H2,(H,18,19)
InChIKeyPIFPHIKXILUETH-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.94
Rot. Bonds5

About 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid

4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid (PubChem CID 82796667) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid
PubChem CID82796667
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid
SMILESNc1ccc(C(=O)O)cc1N1CCC(OCCO)CC1
InChIInChI=1S/C14H20N2O4/c15-12-2-1-10(14(18)19)9-13(12)16-5-3-11(4-6-16)20-8-7-17/h1-2,9,11,17H,3-8,15H2,(H,18,19)
InChIKeyPIFPHIKXILUETH-UHFFFAOYSA-N
XLogP0.94
TPSA96.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid?
The IUPAC name of 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid (CID 82796667) is 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid is Nc1ccc(C(=O)O)cc1N1CCC(OCCO)CC1.
What is the InChIKey of 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid?
The InChIKey is PIFPHIKXILUETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c15-12-2-1-10(14(18)19)9-13(12)16-5-3-11(4-6-16)20-8-7-17/h1-2,9,11,17H,3-8,15H2,(H,18,19).
What are the key properties of 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid?
4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[4-(2-hydroxyethoxy)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 82796667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).