2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid

C13H12BrNO2S — CID 107112314

IUPAC2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCc1sccc1Br
InChIInChI=1S/C13H12BrNO2S/c1-8-3-2-4-9(13(16)17)12(8)15-7-11-10(14)5-6-18-11/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyKUNCTBBFPFKSGP-UHFFFAOYSA-N
MW326.22 g/mol
LogP4.13
Rot. Bonds4

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

2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid (PubChem CID 107112314) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
PubChem CID107112314
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NCc1sccc1Br
InChIInChI=1S/C13H12BrNO2S/c1-8-3-2-4-9(13(16)17)12(8)15-7-11-10(14)5-6-18-11/h2-6,15H,7H2,1H3,(H,16,17)
InChIKeyKUNCTBBFPFKSGP-UHFFFAOYSA-N
XLogP4.13
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 ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[(3-bromothiophen-2-yl)methylamino]benzoic acid
CID 112579285
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
3-[(3-bromothiophen-2-yl)methylamino]-2-methylbenzamide
CID 115379961
3-[(3-bromothiophen-2-yl)methylamino]-N,2-dimethylbenzamide
CID 115380075
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
2,6-dimethyl-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 115749452
2-(3-bromothiophen-2-yl)-1-(2,3-dimethylphenyl)ethanone
CID 114969742
2-[2-[(3-bromothiophen-2-yl)methylamino]ethyl]benzoic acid
CID 113425620
2-[(3-bromothiophen-2-yl)methylamino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115424900
N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 79471456
4-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzamide
CID 113298001
3-fluoro-2-[(3-methylthiophen-2-yl)methylcarbamoylamino]benzoic acid
CID 81497678

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid (CID 107112314) is 2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NCc1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid?
The InChIKey is KUNCTBBFPFKSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-8-3-2-4-9(13(16)17)12(8)15-7-11-10(14)5-6-18-11/h2-6,15H,7H2,1H3,(H,16,17).
What are the key properties of 2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid?
2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid has a molecular weight of 326.22 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 107112314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).