4-[(4-bromothiophen-2-yl)methylamino]butanoic acid

C9H12BrNO2S — CID 60782880

IUPAC4-[(4-bromothiophen-2-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c10-7-4-8(14-6-7)5-11-3-1-2-9(12)13/h4,6,11H,1-3,5H2,(H,12,13)
InChIKeyQUEJQZYUVMZLTE-UHFFFAOYSA-N
MW278.17 g/mol
LogP2.46
Rot. Bonds6

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

4-[(4-bromothiophen-2-yl)methylamino]butanoic acid (PubChem CID 60782880) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 4-[(4-bromothiophen-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-bromothiophen-2-yl)methylamino]butanoic acid
PubChem CID60782880
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name4-[(4-bromothiophen-2-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc(Br)cs1
InChIInChI=1S/C9H12BrNO2S/c10-7-4-8(14-6-7)5-11-3-1-2-9(12)13/h4,6,11H,1-3,5H2,(H,12,13)
InChIKeyQUEJQZYUVMZLTE-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 52.46
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 4-[(4-bromothiophen-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(4-bromothiophen-2-yl)methylamino]butanoic acid (CID 60782880) is 4-[(4-bromothiophen-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-bromothiophen-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4-bromothiophen-2-yl)methylamino]butanoic acid is O=C(O)CCCNCc1cc(Br)cs1.
What is the InChIKey of 4-[(4-bromothiophen-2-yl)methylamino]butanoic acid?
The InChIKey is QUEJQZYUVMZLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c10-7-4-8(14-6-7)5-11-3-1-2-9(12)13/h4,6,11H,1-3,5H2,(H,12,13).
What are the key properties of 4-[(4-bromothiophen-2-yl)methylamino]butanoic acid?
4-[(4-bromothiophen-2-yl)methylamino]butanoic acid has a molecular weight of 278.17 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromothiophen-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 60782880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).