4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid

C16H18N2O3 — CID 43563550

IUPAC4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
SMILESCN(CCOc1ccc(C(=O)O)cc1)Cc1cccnc1
InChIInChI=1S/C16H18N2O3/c1-18(12-13-3-2-8-17-11-13)9-10-21-15-6-4-14(5-7-15)16(19)20/h2-8,11H,9-10,12H2,1H3,(H,19,20)
InChIKeyKQEXNQWIRAFQLQ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.29
Rot. Bonds7

About 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid

4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid (PubChem CID 43563550) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
PubChem CID43563550
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid
SMILESCN(CCOc1ccc(C(=O)O)cc1)Cc1cccnc1
InChIInChI=1S/C16H18N2O3/c1-18(12-13-3-2-8-17-11-13)9-10-21-15-6-4-14(5-7-15)16(19)20/h2-8,11H,9-10,12H2,1H3,(H,19,20)
InChIKeyKQEXNQWIRAFQLQ-UHFFFAOYSA-N
XLogP2.29
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563444
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540
3-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzonitrile
CID 43563424
N-methyl-3-phenoxy-N-(pyridin-3-ylmethyl)propanamide
CID 110724694
4-[4-(pyridin-3-ylmethoxy)anilino]benzoic acid
CID 70036759
4-[2-[methyl-[2-(N-methylanilino)ethyl]amino]ethoxy]benzoic acid
CID 71207284
2-[tert-butyl(dimethyl)silyl]oxy-N-methyl-N-(pyridin-3-ylmethyl)ethanamine
CID 139923552
4-[2-[cyclopentylmethyl(methyl)amino]ethoxy]benzoic acid
CID 63630897
ethyl 4-[2-hydroxy-3-[methyl(pyridin-3-ylmethyl)amino]propoxy]benzoate
CID 42926568
2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563443

Frequently Asked Questions

What is the IUPAC name of 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid (CID 43563550) is 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid is CN(CCOc1ccc(C(=O)O)cc1)Cc1cccnc1.
What is the InChIKey of 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid?
The InChIKey is KQEXNQWIRAFQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-18(12-13-3-2-8-17-11-13)9-10-21-15-6-4-14(5-7-15)16(19)20/h2-8,11H,9-10,12H2,1H3,(H,19,20).
What are the key properties of 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid?
4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid has a molecular weight of 286.33 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 43563550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).