2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid

C15H19NO3 — CID 80702675

IUPAC2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(Cc1coc2ccccc12)C(C)(C)C(=O)O
InChIInChI=1S/C15H19NO3/c1-4-16(15(2,3)14(17)18)9-11-10-19-13-8-6-5-7-12(11)13/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyXBAXMXGIMUMMRC-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.12
Rot. Bonds5

About 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid

2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 80702675) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID80702675
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(Cc1coc2ccccc12)C(C)(C)C(=O)O
InChIInChI=1S/C15H19NO3/c1-4-16(15(2,3)14(17)18)9-11-10-19-13-8-6-5-7-12(11)13/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyXBAXMXGIMUMMRC-UHFFFAOYSA-N
XLogP3.12
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid (CID 80702675) is 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid is CCN(Cc1coc2ccccc12)C(C)(C)C(=O)O.
What is the InChIKey of 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is XBAXMXGIMUMMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-4-16(15(2,3)14(17)18)9-11-10-19-13-8-6-5-7-12(11)13/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid?
2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzofuran-3-ylmethyl(ethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 80702675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).