3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid

C14H14BrNO2S — CID 103235545

IUPAC3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCc2cccs2)c(Br)c1
InChIInChI=1S/C14H14BrNO2S/c15-13-8-10(14(17)18)3-4-11(13)9-16-6-5-12-2-1-7-19-12/h1-4,7-8,16H,5-6,9H2,(H,17,18)
InChIKeyUQLGBZMYOHQMJO-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.54
Rot. Bonds6

About 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid

3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid (PubChem CID 103235545) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid
PubChem CID103235545
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCc2cccs2)c(Br)c1
InChIInChI=1S/C14H14BrNO2S/c15-13-8-10(14(17)18)3-4-11(13)9-16-6-5-12-2-1-7-19-12/h1-4,7-8,16H,5-6,9H2,(H,17,18)
InChIKeyUQLGBZMYOHQMJO-UHFFFAOYSA-N
XLogP3.54
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]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

3-bromo-4-[(2-methylsulfonylethylamino)methyl]benzoic acid
CID 103240248
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
CID 43392051
3-bromo-4-[(2-thiomorpholin-4-ylethylamino)methyl]benzoic acid
CID 106325988
5-methyl-4-[(2-thiophen-2-ylethylamino)methyl]furan-2-carboxylic acid
CID 103235548
3-bromo-4-[(furan-2-ylmethylamino)methyl]benzoic acid
CID 103235131
3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 82801404
3-bromo-4-[(2-bromoprop-2-enylamino)methyl]benzoic acid
CID 103264467
2-(2-thiophen-2-ylethylamino)acetic acid
CID 28888414
1-(2,4-dibromophenyl)-N-(thiophen-2-ylmethyl)methanamine
CID 107938689
3-bromo-4-[[(4-hydroxyphenyl)methylamino]methyl]benzoic acid
CID 103268484
3-bromo-4-[(2-methylsulfinylpropylamino)methyl]benzoic acid
CID 103265716
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 55387581

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid?
The IUPAC name of 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid (CID 103235545) is 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid?
The canonical SMILES for 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid is O=C(O)c1ccc(CNCCc2cccs2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid?
The InChIKey is UQLGBZMYOHQMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c15-13-8-10(14(17)18)3-4-11(13)9-16-6-5-12-2-1-7-19-12/h1-4,7-8,16H,5-6,9H2,(H,17,18).
What are the key properties of 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid?
3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid has a molecular weight of 340.24 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid is sourced from PubChem (CID 103235545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).