4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid

C13H12BrNO2S — CID 117043131

IUPAC4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(Br)s1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H12BrNO2S/c1-15(8-11-6-7-12(14)18-11)10-4-2-9(3-5-10)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyVYUOEOAMKZAWJI-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.85
Rot. Bonds4

About 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid

4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid (PubChem CID 117043131) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid
PubChem CID117043131
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(Br)s1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H12BrNO2S/c1-15(8-11-6-7-12(14)18-11)10-4-2-9(3-5-10)13(16)17/h2-7H,8H2,1H3,(H,16,17)
InChIKeyVYUOEOAMKZAWJI-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

[2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid
CID 141096338
4-[(5-bromothiophen-2-yl)methyl]benzoic acid
CID 116927184
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
2-[(5-bromothiophen-2-yl)methyl-methylamino]propanoic acid
CID 62638904
2-[(5-bromothiophen-2-yl)methyl-methylamino]cyclopropane-1-carboxylic acid
CID 117042686
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
N-[(5-bromothiophen-2-yl)methyl]-3-(dimethylamino)-N-methylbenzamide
CID 27839410
N-[(5-bromothiophen-2-yl)methyl]-N-methylnaphthalene-2-carboxamide
CID 9108829
2-[N-[(5-bromothiophen-2-yl)methyl]-4-methylanilino]acetic acid
CID 60840253
4-N-[(5-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123916
2-[(5-bromothiophen-2-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 60670568
3-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-methylbenzamide
CID 9108801

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid (CID 117043131) is 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid is CN(Cc1ccc(Br)s1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid?
The InChIKey is VYUOEOAMKZAWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-15(8-11-6-7-12(14)18-11)10-4-2-9(3-5-10)13(16)17/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid?
4-[(5-bromothiophen-2-yl)methyl-methylamino]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 4-[(5-bromothiophen-2-yl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 117043131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).