2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol

C15H23NO4 — CID 62517096

IUPAC2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO4/c1-3-15(4-2,9-17)16-8-12(18)11-5-6-13-14(7-11)20-10-19-13/h5-7,12,16-18H,3-4,8-10H2,1-2H3
InChIKeyGOVAXSBLYOGDGI-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.59
Rot. Bonds7

About 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol

2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol (PubChem CID 62517096) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol.

Molecular Properties

Compound Name2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol
PubChem CID62517096
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol
SMILESCCC(CC)(CO)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO4/c1-3-15(4-2,9-17)16-8-12(18)11-5-6-13-14(7-11)20-10-19-13/h5-7,12,16-18H,3-4,8-10H2,1-2H3
InChIKeyGOVAXSBLYOGDGI-UHFFFAOYSA-N
XLogP1.59
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpentan-3-ylamino)ethanol
CID 103746683
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
CID 60896946
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
2-ethyl-2-[(2-hydroxy-2-phenylethyl)amino]propane-1,3-diol
CID 103602722
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol?
The IUPAC name of 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol (CID 62517096) is 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol.
What is the SMILES notation for 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol?
The canonical SMILES for 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol is CCC(CC)(CO)NCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol?
The InChIKey is GOVAXSBLYOGDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-3-15(4-2,9-17)16-8-12(18)11-5-6-13-14(7-11)20-10-19-13/h5-7,12,16-18H,3-4,8-10H2,1-2H3.
What are the key properties of 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol?
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol has a molecular weight of 281.35 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol is sourced from PubChem (CID 62517096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).