2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid

C14H14BrNO2S — CID 113425620

IUPAC2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNCc1sccc1Br
InChIInChI=1S/C14H14BrNO2S/c15-12-6-8-19-13(12)9-16-7-5-10-3-1-2-4-11(10)14(17)18/h1-4,6,8,16H,5,7,9H2,(H,17,18)
InChIKeyKJGCJPQMZDBGCG-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.54
Rot. Bonds6

About 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid

2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid (PubChem CID 113425620) has the molecular formula C14H14BrNO2S and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid
PubChem CID113425620
Molecular FormulaC14H14BrNO2S
Molecular Weight340.24 g/mol
Exact Mass338.99
IUPAC Name2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCNCc1sccc1Br
InChIInChI=1S/C14H14BrNO2S/c15-12-6-8-19-13(12)9-16-7-5-10-3-1-2-4-11(10)14(17)18/h1-4,6,8,16H,5,7,9H2,(H,17,18)
InChIKeyKJGCJPQMZDBGCG-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'}

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Related Compounds

2-[2-[(2-fluorophenyl)methylamino]ethyl]benzoic acid
CID 104546813
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid
CID 112579285
2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 107112314
2-[2-(pentylamino)ethyl]benzoic acid
CID 104546845
N-[(3-bromothiophen-2-yl)methyl]-2-hydroxy-2-phenylacetamide
CID 103717860
2-[(3-bromothiophen-2-yl)methylamino]ethanesulfonamide
CID 115379860
3-[(3-bromothiophen-2-yl)methylamino]-N,N-diethylpropanamide
CID 115380150
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
1-(2-aminophenyl)-2-(3-bromothiophen-2-yl)ethanone
CID 64829244
2-[[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]methyl]benzoic acid
CID 106036131
2-[2-(2-methylidenebutylamino)ethyl]benzoic acid
CID 104546820

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid (CID 113425620) is 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid is O=C(O)c1ccccc1CCNCc1sccc1Br.
What is the InChIKey of 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid?
The InChIKey is KJGCJPQMZDBGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S/c15-12-6-8-19-13(12)9-16-7-5-10-3-1-2-4-11(10)14(17)18/h1-4,6,8,16H,5,7,9H2,(H,17,18).
What are the key properties of 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid?
2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]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 2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid is sourced from PubChem (CID 113425620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).