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

C13H12BrNO2S — CID 116953930

IUPAC4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid
SMILESCNC(c1ccc(C(=O)O)cc1)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO2S/c1-15-12(10-6-7-11(14)18-10)8-2-4-9(5-3-8)13(16)17/h2-7,12,15H,1H3,(H,16,17)
InChIKeyUOCIHPUSSXXTHZ-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.52
Rot. Bonds4

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

4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid (PubChem CID 116953930) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid
PubChem CID116953930
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid
SMILESCNC(c1ccc(C(=O)O)cc1)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO2S/c1-15-12(10-6-7-11(14)18-10)8-2-4-9(5-3-8)13(16)17/h2-7,12,15H,1H3,(H,16,17)
InChIKeyUOCIHPUSSXXTHZ-UHFFFAOYSA-N
XLogP3.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromothiophen-2-yl)-1-(4-chloro-3-methoxyphenyl)-N-methylmethanamine
CID 79700135
4-[(5-bromo-2-methylphenyl)-(methylamino)methyl]benzoic acid
CID 116953935
4-[(1R)-1-(methylamino)ethyl]benzoic acid
CID 55276325
3-(5-bromothiophen-2-yl)-3-(dimethylamino)-2-(methylamino)propanoic acid
CID 116914048
[(5-bromothiophen-2-yl)-phenylmethyl]hydrazine
CID 105221995
4-[methylamino(pyridin-2-yl)methyl]benzoic acid
CID 116953941
1-(5-bromothiophen-2-yl)-1-(furan-2-yl)-N-methylmethanamine
CID 61104364
4-[(5-bromothiophen-2-yl)methyl]benzoic acid
CID 116927184
1-(5-bromothiophen-2-yl)-1-(3,4-dihydro-2H-chromen-6-yl)-N-methylmethanamine
CID 54908971
2-(5-bromothiophen-2-yl)-2-hydroxyacetic acid
CID 61345849
2-[(5-bromothiophen-2-yl)-(methylamino)methyl]cyclopropane-1-carboxylic acid
CID 116953803
1-(5-bromothiophen-2-yl)-1-(methylamino)propan-2-ol
CID 116859412

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid?
The IUPAC name of 4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid (CID 116953930) is 4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid is CNC(c1ccc(C(=O)O)cc1)c1ccc(Br)s1.
What is the InChIKey of 4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid?
The InChIKey is UOCIHPUSSXXTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-15-12(10-6-7-11(14)18-10)8-2-4-9(5-3-8)13(16)17/h2-7,12,15H,1H3,(H,16,17).
What are the key properties of 4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid?
4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid has a molecular weight of 326.22 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromothiophen-2-yl)-(methylamino)methyl]benzoic acid is sourced from PubChem (CID 116953930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).