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

C8H10BrNO2S — CID 43139799

IUPAC3-[(4-bromothiophen-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Br)cs1
InChIInChI=1S/C8H10BrNO2S/c9-6-3-7(13-5-6)4-10-2-1-8(11)12/h3,5,10H,1-2,4H2,(H,11,12)
InChIKeyXCOZRYRRSGFRBJ-UHFFFAOYSA-N
MW264.14 g/mol
LogP2.07
Rot. Bonds5

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

3-[(4-bromothiophen-2-yl)methylamino]propanoic acid (PubChem CID 43139799) has the molecular formula C8H10BrNO2S and a molecular weight of 264.14 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methylamino]propanoic acid
PubChem CID43139799
Molecular FormulaC8H10BrNO2S
Molecular Weight264.14 g/mol
Exact Mass262.96
IUPAC Name3-[(4-bromothiophen-2-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCc1cc(Br)cs1
InChIInChI=1S/C8H10BrNO2S/c9-6-3-7(13-5-6)4-10-2-1-8(11)12/h3,5,10H,1-2,4H2,(H,11,12)
InChIKeyXCOZRYRRSGFRBJ-UHFFFAOYSA-N
XLogP2.07
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.14
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methylamino]propanoic acid (CID 43139799) is 3-[(4-bromothiophen-2-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methylamino]propanoic acid is O=C(O)CCNCc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methylamino]propanoic acid?
The InChIKey is XCOZRYRRSGFRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrNO2S/c9-6-3-7(13-5-6)4-10-2-1-8(11)12/h3,5,10H,1-2,4H2,(H,11,12).
What are the key properties of 3-[(4-bromothiophen-2-yl)methylamino]propanoic acid?
3-[(4-bromothiophen-2-yl)methylamino]propanoic acid has a molecular weight of 264.14 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methylamino]propanoic acid is sourced from PubChem (CID 43139799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).