2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid

C16H18N2O3 — CID 103258943

IUPAC2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid
SMILESC[C@@H](NCCOc1ccccc1C(=O)O)c1ccncc1
InChIInChI=1S/C16H18N2O3/c1-12(13-6-8-17-9-7-13)18-10-11-21-15-5-3-2-4-14(15)16(19)20/h2-9,12,18H,10-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyLANHHHYDXYEZRC-GFCCVEGCSA-N
MW286.33 g/mol
LogP2.51
Rot. Bonds7

About 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid

2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid (PubChem CID 103258943) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid
PubChem CID103258943
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid
SMILESC[C@@H](NCCOc1ccccc1C(=O)O)c1ccncc1
InChIInChI=1S/C16H18N2O3/c1-12(13-6-8-17-9-7-13)18-10-11-21-15-5-3-2-4-14(15)16(19)20/h2-9,12,18H,10-11H2,1H3,(H,19,20)/t12-/m1/s1
InChIKeyLANHHHYDXYEZRC-GFCCVEGCSA-N
XLogP2.51
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(1-thiophen-3-ylethylamino)ethoxy]benzoic acid
CID 103249717
2-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethoxy]benzoic acid
CID 103257832
2-[2-[(4-hydroxy-3-methylbutan-2-yl)amino]ethoxy]benzoic acid
CID 103265786
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
3-phenoxy-N-[(1R)-1-pyridin-4-ylethyl]propan-1-amine
CID 81409698
2-[2-(tert-butylamino)ethoxy]benzoic acid
CID 103235164
2-[2-[[(1S)-1-cyclohexylethyl]amino]ethoxy]benzoic acid
CID 103257504
2-[2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
CID 106162362
2-[2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethoxy]benzoic acid
CID 103239179
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
(1S)-N-(2-naphthalen-1-yloxyethyl)-1-phenylethanamine
CID 2183529
1-(2-ethoxyphenyl)-2-pyridin-4-ylpropan-1-one
CID 66469435

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid (CID 103258943) is 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid is C[C@@H](NCCOc1ccccc1C(=O)O)c1ccncc1.
What is the InChIKey of 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid?
The InChIKey is LANHHHYDXYEZRC-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-12(13-6-8-17-9-7-13)18-10-11-21-15-5-3-2-4-14(15)16(19)20/h2-9,12,18H,10-11H2,1H3,(H,19,20)/t12-/m1/s1.
What are the key properties of 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid?
2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R)-1-pyridin-4-ylethyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 103258943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).