3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol

C13H19NO4 — CID 26139

IUPAC3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol
SMILESOCCCNCC(O)C1COc2ccccc2O1
InChIInChI=1S/C13H19NO4/c15-7-3-6-14-8-10(16)13-9-17-11-4-1-2-5-12(11)18-13/h1-2,4-5,10,13-16H,3,6-9H2
InChIKeyZCADBAFJROJWGG-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.16
Rot. Bonds6

About 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol

3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol (PubChem CID 26139) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol
PubChem CID26139
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol
SMILESOCCCNCC(O)C1COc2ccccc2O1
InChIInChI=1S/C13H19NO4/c15-7-3-6-14-8-10(16)13-9-17-11-4-1-2-5-12(11)18-13/h1-2,4-5,10,13-16H,3,6-9H2
InChIKeyZCADBAFJROJWGG-UHFFFAOYSA-N
XLogP0.16
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.16
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

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-(2-hydroxyethylamino)ethanol
CID 26138
(1R)-2-(butylamino)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethanol
CID 125480076
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-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-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
2-(2,3-dihydro-1,4-benzodioxin-3-ylamino)ethanol
CID 70091861
(2S)-1-[[(1R)-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]amino]-3-(propan-2-ylamino)propan-2-ol
CID 124776136
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79180105

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol?
The IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol (CID 26139) is 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol is OCCCNCC(O)C1COc2ccccc2O1.
What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol?
The InChIKey is ZCADBAFJROJWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-7-3-6-14-8-10(16)13-9-17-11-4-1-2-5-12(11)18-13/h1-2,4-5,10,13-16H,3,6-9H2.
What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol?
3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-2-hydroxyethyl]amino]propan-1-ol is sourced from PubChem (CID 26139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).