2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid

C16H17FN2O2 — CID 63289162

IUPAC2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid
SMILESCCN(Cc1ccncc1)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-2-19(10-12-5-7-18-8-6-12)11-13-3-4-14(17)9-15(13)16(20)21/h3-9H,2,10-11H2,1H3,(H,20,21)
InChIKeyLTUXFZRKKPURAV-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.94
Rot. Bonds6

About 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid

2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid (PubChem CID 63289162) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid
PubChem CID63289162
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid
SMILESCCN(Cc1ccncc1)Cc1ccc(F)cc1C(=O)O
InChIInChI=1S/C16H17FN2O2/c1-2-19(10-12-5-7-18-8-6-12)11-13-3-4-14(17)9-15(13)16(20)21/h3-9H,2,10-11H2,1H3,(H,20,21)
InChIKeyLTUXFZRKKPURAV-UHFFFAOYSA-N
XLogP2.94
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic 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

1-[3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-4-hydroxyphenyl]ethanone
CID 62052107
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine;oxalic acid
CID 163327128
2-fluoro-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]benzoic acid
CID 107119366
2-[[ethyl(2-methoxyethyl)amino]methyl]-4-fluorobenzoic acid
CID 107907739
5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 55237238
5-bromo-2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]aniline
CID 79712982
5-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-2-fluorobenzenecarbothioamide
CID 107879261
4-chloro-3-[[ethyl(pyridin-4-ylmethyl)amino]methyl]aniline
CID 61450760
2-[ethyl-[(4-fluoro-2-methylphenyl)methyl]amino]acetic acid
CID 65063539

Frequently Asked Questions

What is the IUPAC name of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid?
The IUPAC name of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid (CID 63289162) is 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid is CCN(Cc1ccncc1)Cc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid?
The InChIKey is LTUXFZRKKPURAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-2-19(10-12-5-7-18-8-6-12)11-13-3-4-14(17)9-15(13)16(20)21/h3-9H,2,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid?
2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid has a molecular weight of 288.32 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethyl(pyridin-4-ylmethyl)amino]methyl]-5-fluorobenzoic acid is sourced from PubChem (CID 63289162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).