3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid

C16H18N2O3 — CID 103239963

IUPAC3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCCc2ccncc2)c1
InChIInChI=1S/C16H18N2O3/c19-16(20)14-2-1-3-15(12-14)21-11-10-18-9-6-13-4-7-17-8-5-13/h1-5,7-8,12,18H,6,9-11H2,(H,19,20)
InChIKeyOVGPRVKSRXNZKV-UHFFFAOYSA-N
MW286.33 g/mol
LogP1.99
Rot. Bonds8

About 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid

3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid (PubChem CID 103239963) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
PubChem CID103239963
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCCc2ccncc2)c1
InChIInChI=1S/C16H18N2O3/c19-16(20)14-2-1-3-15(12-14)21-11-10-18-9-6-13-4-7-17-8-5-13/h1-5,7-8,12,18H,6,9-11H2,(H,19,20)
InChIKeyOVGPRVKSRXNZKV-UHFFFAOYSA-N
XLogP1.99
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
CID 103258287
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
3-[2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]ethoxy]benzoic acid
CID 106419734
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[[3-(ethylamino)-3-oxopropyl]amino]ethoxy]benzoic acid
CID 103263163
3-[4-(butylamino)butoxy]benzoic acid
CID 71156686
3-[2-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
CID 103243232
5-(2-pyridin-4-ylethoxy)pyridine-3-carboxylic acid
CID 55256220
3-[2-[(2-hydroxy-2-methylpentyl)amino]ethoxy]benzoic acid
CID 106294591
3-[2-[[1-(hydroxymethyl)cyclopentyl]methylamino]ethoxy]benzoic acid
CID 103260315

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid (CID 103239963) is 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid is O=C(O)c1cccc(OCCNCCc2ccncc2)c1.
What is the InChIKey of 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid?
The InChIKey is OVGPRVKSRXNZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c19-16(20)14-2-1-3-15(12-14)21-11-10-18-9-6-13-4-7-17-8-5-13/h1-5,7-8,12,18H,6,9-11H2,(H,19,20).
What are the key properties of 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid?
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103239963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).