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

C13H12BrNO2S — CID 82801404

IUPAC3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cccs1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H12BrNO2S/c1-15(8-10-3-2-6-18-10)12-5-4-9(13(16)17)7-11(12)14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHMQUKEDWRFVNIY-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.85
Rot. Bonds4

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

3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid (PubChem CID 82801404) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
PubChem CID82801404
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
SMILESCN(Cc1cccs1)c1ccc(C(=O)O)cc1Br
InChIInChI=1S/C13H12BrNO2S/c1-15(8-10-3-2-6-18-10)12-5-4-9(13(16)17)7-11(12)14/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHMQUKEDWRFVNIY-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939692
3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 82800905
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 82801528
3-chloro-4-[ethyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 55181040
3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid
CID 82800575
3-bromo-4-[(2-thiophen-2-ylethylamino)methyl]benzoic acid
CID 103235545
2-oxo-1-(2-thiophen-2-ylethyl)pyridine-4-carboxylic acid
CID 82901967
methyl 4-amino-3-[methyl(thiophen-2-ylmethyl)amino]benzoate
CID 82786031
4-fluoro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238358
3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139
2-(aminomethyl)-4-bromo-N-methyl-N-(thiophen-2-ylmethyl)aniline
CID 114889468
4-chloro-3-[methyl(thiophen-2-ylmethyl)sulfamoyl]benzoic acid
CID 43238130

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
The IUPAC name of 3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid (CID 82801404) is 3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
The canonical SMILES for 3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid is CN(Cc1cccs1)c1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
The InChIKey is HMQUKEDWRFVNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-15(8-10-3-2-6-18-10)12-5-4-9(13(16)17)7-11(12)14/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid?
3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid has a molecular weight of 326.22 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid is sourced from PubChem (CID 82801404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).