2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid

C14H19NO4 — CID 55182410

IUPAC2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCCCNC1COc2cc(OC(C)C(=O)O)ccc21
InChIInChI=1S/C14H19NO4/c1-3-6-15-12-8-18-13-7-10(4-5-11(12)13)19-9(2)14(16)17/h4-5,7,9,12,15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyLGHBGDIMIPJBIE-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.97
Rot. Bonds6

About 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid

2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid (PubChem CID 55182410) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid
PubChem CID55182410
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid
SMILESCCCNC1COc2cc(OC(C)C(=O)O)ccc21
InChIInChI=1S/C14H19NO4/c1-3-6-15-12-8-18-13-7-10(4-5-11(12)13)19-9(2)14(16)17/h4-5,7,9,12,15H,3,6,8H2,1-2H3,(H,16,17)
InChIKeyLGHBGDIMIPJBIE-UHFFFAOYSA-N
XLogP1.97
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid?
The IUPAC name of 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid (CID 55182410) is 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid is CCCNC1COc2cc(OC(C)C(=O)O)ccc21.
What is the InChIKey of 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid?
The InChIKey is LGHBGDIMIPJBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-3-6-15-12-8-18-13-7-10(4-5-11(12)13)19-9(2)14(16)17/h4-5,7,9,12,15H,3,6,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid?
2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(propylamino)-2,3-dihydro-1-benzofuran-6-yl]oxy]propanoic acid is sourced from PubChem (CID 55182410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).