2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid

C14H19NO3 — CID 65067942

IUPAC2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C14H19NO3/c1-3-12(14(16)17)15(2)9-10-4-5-13-11(8-10)6-7-18-13/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyFPHIGGCBCVZAPO-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.92
Rot. Bonds5

About 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid

2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid (PubChem CID 65067942) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
PubChem CID65067942
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(C)Cc1ccc2c(c1)CCO2
InChIInChI=1S/C14H19NO3/c1-3-12(14(16)17)15(2)9-10-4-5-13-11(8-10)6-7-18-13/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyFPHIGGCBCVZAPO-UHFFFAOYSA-N
XLogP1.92
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-methylamino]butanoic acid
CID 65444695
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-2-methyl-3-oxopropanoic acid
CID 115164320
2-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-methylbutanoic acid
CID 116930721
4-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-methylbutanoic acid
CID 115220019
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methanol
CID 115229208
2-[[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]methyl]butan-1-ol
CID 115250940
2-[3-(2,3-dihydro-1-benzofuran-5-yl)propyl-methylamino]propanoic acid
CID 122036768
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl-methylamino]butanoic acid
CID 76930433
2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
3-(2,3-dihydro-1-benzofuran-5-yl)-2-fluoropropanoic acid
CID 81357256

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid?
The IUPAC name of 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid (CID 65067942) is 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid.
What is the SMILES notation for 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid?
The canonical SMILES for 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid is CCC(C(=O)O)N(C)Cc1ccc2c(c1)CCO2.
What is the InChIKey of 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid?
The InChIKey is FPHIGGCBCVZAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-12(14(16)17)15(2)9-10-4-5-13-11(8-10)6-7-18-13/h4-5,8,12H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid?
2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]butanoic acid is sourced from PubChem (CID 65067942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).