3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid

C15H17NO2S — CID 122032385

IUPAC3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid
SMILESCc1ccsc1CCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H17NO2S/c1-11-6-8-19-14(11)5-7-16-10-12-3-2-4-13(9-12)15(17)18/h2-4,6,8-9,16H,5,7,10H2,1H3,(H,17,18)
InChIKeyOJNHFJROCZRYQW-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.09
Rot. Bonds6

About 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid

3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid (PubChem CID 122032385) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid
PubChem CID122032385
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid
SMILESCc1ccsc1CCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C15H17NO2S/c1-11-6-8-19-14(11)5-7-16-10-12-3-2-4-13(9-12)15(17)18/h2-4,6,8-9,16H,5,7,10H2,1H3,(H,17,18)
InChIKeyOJNHFJROCZRYQW-UHFFFAOYSA-N
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[(3-methylthiophene-2-carbonyl)amino]ethyl]benzoic acid
CID 63795456
3-[(2-tert-butylsulfanylethylamino)methyl]benzoic acid
CID 122032063
3-[[2-(4-bromophenyl)ethylamino]methyl]benzoic acid
CID 115221812
3-[[2-(furan-2-yl)ethylamino]methyl]benzoic acid
CID 103242155
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[(but-3-ynylamino)methyl]benzoic acid
CID 103251109
[3-[[(3-methylthiophen-2-yl)methylamino]methyl]phenyl]methanol
CID 103648607
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033632
3-[2-[(5,6-dimethyl-1-benzofuran-2-yl)methylamino]ethyl]benzoic acid
CID 167945324
3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
CID 107444865

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid (CID 122032385) is 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid is Cc1ccsc1CCNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid?
The InChIKey is OJNHFJROCZRYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11-6-8-19-14(11)5-7-16-10-12-3-2-4-13(9-12)15(17)18/h2-4,6,8-9,16H,5,7,10H2,1H3,(H,17,18).
What are the key properties of 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid?
3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methylthiophen-2-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122032385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).