4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid

C9H11Br2NO3 — CID 62083449

IUPAC4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc(Br)c(Br)o1
InChIInChI=1S/C9H11Br2NO3/c10-7-4-6(15-9(7)11)5-12-3-1-2-8(13)14/h4,12H,1-3,5H2,(H,13,14)
InChIKeyXVKZJMHBYWEGPD-UHFFFAOYSA-N
MW341.00 g/mol
LogP2.76
Rot. Bonds6

About 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid

4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid (PubChem CID 62083449) has the molecular formula C9H11Br2NO3 and a molecular weight of 341.00 g/mol. Its IUPAC name is 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid
PubChem CID62083449
Molecular FormulaC9H11Br2NO3
Molecular Weight341.00 g/mol
Exact Mass338.91
IUPAC Name4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid
SMILESO=C(O)CCCNCc1cc(Br)c(Br)o1
InChIInChI=1S/C9H11Br2NO3/c10-7-4-6(15-9(7)11)5-12-3-1-2-8(13)14/h4,12H,1-3,5H2,(H,13,14)
InChIKeyXVKZJMHBYWEGPD-UHFFFAOYSA-N
XLogP2.76
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.00
LogP ≤ 52.76
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

3-[(4,5-dibromofuran-2-yl)methylamino]-N,N-diethylpropanamide
CID 62083451
4-[(5-aminofuran-2-yl)methylamino]butanoic acid
CID 82344527
2-[(4,5-dibromofuran-2-yl)methylamino]acetamide
CID 62083921
4-[(2-bromophenyl)methylamino]butanoic acid
CID 43473326
4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
4-[(3-bromo-4-chlorophenyl)methylamino]butanoic acid
CID 83230166
N-[(4,5-dibromofuran-2-yl)methyl]-2-methylsulfanylethanamine
CID 63982243
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
4-[[(4,5-dibromofuran-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79531580
4-[(7-methoxy-1-benzofuran-2-yl)methylamino]butanoic acid
CID 60782962
N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 55032641
N-[(4,5-dibromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 62085345

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid (CID 62083449) is 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid is O=C(O)CCCNCc1cc(Br)c(Br)o1.
What is the InChIKey of 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid?
The InChIKey is XVKZJMHBYWEGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO3/c10-7-4-6(15-9(7)11)5-12-3-1-2-8(13)14/h4,12H,1-3,5H2,(H,13,14).
What are the key properties of 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid?
4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid has a molecular weight of 341.00 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid is sourced from PubChem (CID 62083449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).