1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol

C12H17NO4 — CID 26138

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol
SMILESOCCNCC(O)C1COc2ccccc2O1
InChIInChI=1S/C12H17NO4/c14-6-5-13-7-9(15)12-8-16-10-3-1-2-4-11(10)17-12/h1-4,9,12-15H,5-8H2
InChIKeyNPQYXDYEJIPVDB-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.23
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol (PubChem CID 26138) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol
PubChem CID26138
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol
SMILESOCCNCC(O)C1COc2ccccc2O1
InChIInChI=1S/C12H17NO4/c14-6-5-13-7-9(15)12-8-16-10-3-1-2-4-11(10)17-12/h1-4,9,12-15H,5-8H2
InChIKeyNPQYXDYEJIPVDB-UHFFFAOYSA-N
XLogP-0.23
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.23
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

3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol
CID 26139
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]ethanol
CID 12855736
(1R)-2-(butylamino)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 125480076
(1R)-2-amino-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 22819017
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-methylbutan-1-ol
CID 65351243
1-(2,3-dihydro-1,4-benzodioxin-3-yl)but-3-en-1-ol
CID 65350923
2-(2,3-dihydro-1,4-benzodioxin-3-ylamino)ethanol
CID 70091861
2-cyclohexyl-1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethanol
CID 65351028
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-(propan-2-ylamino)propan-1-ol
CID 71633036
N,N'-bis[1-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]ethane-1,2-diamine
CID 3051001
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-methylpentan-1-ol
CID 114013464
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol (CID 26138) is 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol is OCCNCC(O)C1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol?
The InChIKey is NPQYXDYEJIPVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-6-5-13-7-9(15)12-8-16-10-3-1-2-4-11(10)17-12/h1-4,9,12-15H,5-8H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol?
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol has a molecular weight of 239.27 g/mol, XLogP of -0.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 26138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).