3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid

C15H18BrNO3 — CID 65072256

IUPAC3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)c1cc2cc(Br)ccc2o1)C(=O)O
InChIInChI=1S/C15H18BrNO3/c1-9(15(18)19)8-17(3)10(2)14-7-11-6-12(16)4-5-13(11)20-14/h4-7,9-10H,8H2,1-3H3,(H,18,19)
InChIKeyCRVONCNADRORCP-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.91
Rot. Bonds5

About 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid

3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid (PubChem CID 65072256) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid
PubChem CID65072256
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(C)c1cc2cc(Br)ccc2o1)C(=O)O
InChIInChI=1S/C15H18BrNO3/c1-9(15(18)19)8-17(3)10(2)14-7-11-6-12(16)4-5-13(11)20-14/h4-7,9-10H,8H2,1-3H3,(H,18,19)
InChIKeyCRVONCNADRORCP-UHFFFAOYSA-N
XLogP3.91
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid (CID 65072256) is 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(C)c1cc2cc(Br)ccc2o1)C(=O)O.
What is the InChIKey of 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid?
The InChIKey is CRVONCNADRORCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-9(15(18)19)8-17(3)10(2)14-7-11-6-12(16)4-5-13(11)20-14/h4-7,9-10H,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid?
3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid has a molecular weight of 340.22 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-bromo-1-benzofuran-2-yl)ethyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65072256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).