3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid

C15H16N2O3 — CID 103236276

IUPAC3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCc2cccnc2)c1
InChIInChI=1S/C15H16N2O3/c18-15(19)13-4-1-5-14(9-13)20-8-7-17-11-12-3-2-6-16-10-12/h1-6,9-10,17H,7-8,11H2,(H,18,19)
InChIKeyCXXSRZXPGFHJBC-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.95
Rot. Bonds7

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

3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid (PubChem CID 103236276) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
PubChem CID103236276
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCNCc2cccnc2)c1
InChIInChI=1S/C15H16N2O3/c18-15(19)13-4-1-5-14(9-13)20-8-7-17-11-12-3-2-6-16-10-12/h1-6,9-10,17H,7-8,11H2,(H,18,19)
InChIKeyCXXSRZXPGFHJBC-UHFFFAOYSA-N
XLogP1.95
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.95
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-[(1-methylpyrazol-4-yl)methylamino]ethoxy]benzoic acid
CID 103243232
3-[2-(2-pyridin-4-ylethylamino)ethoxy]benzoic acid
CID 103239963
3-(2-phenoxyethoxy)-N-(pyridin-3-ylmethyl)benzamide
CID 17199628
3-[2-[(2-methyl-1,3-thiazol-5-yl)methylamino]ethoxy]benzoic acid
CID 103243274
3-[2-(propylamino)ethoxy]benzoic acid
CID 103235092
3-(pyridin-3-ylmethylcarbamoyl)benzoic acid
CID 43452921
3-[2-(pyrimidin-2-ylamino)ethoxy]benzoic acid
CID 98039259
2-(4-propoxyphenoxy)-N-(pyridin-3-ylmethyl)ethanamine
CID 60684620
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[2-(1-methylpyrazol-4-yl)ethylamino]ethoxy]benzoic acid
CID 103258287
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 39369735

Frequently Asked Questions

What is the IUPAC name of 3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid?
The IUPAC name of 3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid (CID 103236276) is 3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid?
The canonical SMILES for 3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid is O=C(O)c1cccc(OCCNCc2cccnc2)c1.
What is the InChIKey of 3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid?
The InChIKey is CXXSRZXPGFHJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c18-15(19)13-4-1-5-14(9-13)20-8-7-17-11-12-3-2-6-16-10-12/h1-6,9-10,17H,7-8,11H2,(H,18,19).
What are the key properties of 3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid?
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 103236276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).