2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid

C14H17NO3 — CID 116959746

IUPAC2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1coc2ccccc12
InChIInChI=1S/C14H17NO3/c1-3-9(14(16)17)13(15-2)11-8-18-12-7-5-4-6-10(11)12/h4-9,13,15H,3H2,1-2H3,(H,16,17)
InChIKeyGZYZIUSZJCIVDG-UHFFFAOYSA-N
MW247.29 g/mol
LogP2.80
Rot. Bonds5

About 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid

2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid (PubChem CID 116959746) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid
PubChem CID116959746
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid
SMILESCCC(C(=O)O)C(NC)c1coc2ccccc12
InChIInChI=1S/C14H17NO3/c1-3-9(14(16)17)13(15-2)11-8-18-12-7-5-4-6-10(11)12/h4-9,13,15H,3H2,1-2H3,(H,16,17)
InChIKeyGZYZIUSZJCIVDG-UHFFFAOYSA-N
XLogP2.80
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid
CID 116957427
2-[1H-indol-3-yl(methylamino)methyl]butanoic acid
CID 116959705
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958973
2-(1-benzofuran-3-yl)octanoic acid
CID 66764434
2-(1-benzofuran-3-ylmethylcarbamoyl)butanoic acid
CID 115185994
1-(1-benzofuran-3-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961416
2-[(1-benzofuran-3-ylmethylamino)methyl]-3-methylbutanoic acid
CID 115250348
1-(1-benzofuran-3-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688965
1-amino-1-(1-benzofuran-3-yl)propan-2-one
CID 55273195
4-amino-4-(1-benzofuran-3-yl)butan-2-one
CID 116940622
(2R)-2-(1-benzofuran-3-ylamino)propanoic acid
CID 142768973

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid?
The IUPAC name of 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid (CID 116959746) is 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid?
The canonical SMILES for 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid is CCC(C(=O)O)C(NC)c1coc2ccccc12.
What is the InChIKey of 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid?
The InChIKey is GZYZIUSZJCIVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-3-9(14(16)17)13(15-2)11-8-18-12-7-5-4-6-10(11)12/h4-9,13,15H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid?
2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid has a molecular weight of 247.29 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid is sourced from PubChem (CID 116959746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).