4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid

C14H19NO5 — CID 82313552

IUPAC4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO5/c16-11(9-15-5-1-2-14(17)18)10-3-4-12-13(8-10)20-7-6-19-12/h3-4,8,11,15-16H,1-2,5-7,9H2,(H,17,18)
InChIKeyNQXAMOJRZJEXOD-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.95
Rot. Bonds7

About 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid

4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid (PubChem CID 82313552) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
PubChem CID82313552
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
SMILESO=C(O)CCCNCC(O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO5/c16-11(9-15-5-1-2-14(17)18)10-3-4-12-13(8-10)20-7-6-19-12/h3-4,8,11,15-16H,1-2,5-7,9H2,(H,17,18)
InChIKeyNQXAMOJRZJEXOD-UHFFFAOYSA-N
XLogP0.95
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-N-methylacetamide
CID 60901783
4-[[2-hydroxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butanoic acid
CID 82312859
4-[[2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]amino]butanoic acid
CID 82312764
2-[2-(cyclopenten-1-yl)ethylamino]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 106173895
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]butanoic acid
CID 82101718
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(phosphanylamino)ethanol
CID 155152100
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]benzamide
CID 119099537
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-prop-2-ynylsulfanylethylamino)ethanol
CID 106428478
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
1-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]-4-methylpentan-2-ol
CID 107152410

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid (CID 82313552) is 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid is O=C(O)CCCNCC(O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid?
The InChIKey is NQXAMOJRZJEXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c16-11(9-15-5-1-2-14(17)18)10-3-4-12-13(8-10)20-7-6-19-12/h3-4,8,11,15-16H,1-2,5-7,9H2,(H,17,18).
What are the key properties of 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid?
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid is sourced from PubChem (CID 82313552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).