3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid

C9H12BrNO2S — CID 55134801

IUPAC3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-11(3-2-9(12)13)5-8-4-7(10)6-14-8/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyXEJRHQPAKZWTHP-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.42
Rot. Bonds5

About 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid

3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid (PubChem CID 55134801) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid
PubChem CID55134801
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c1-11(3-2-9(12)13)5-8-4-7(10)6-14-8/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyXEJRHQPAKZWTHP-UHFFFAOYSA-N
XLogP2.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid (CID 55134801) is 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid?
The InChIKey is XEJRHQPAKZWTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-11(3-2-9(12)13)5-8-4-7(10)6-14-8/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid?
3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid has a molecular weight of 278.17 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 55134801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).