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

C13H19NO4 — CID 83176928

IUPAC3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
SMILESCC(CCO)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4/c1-9(4-5-15)14-7-11(16)10-2-3-12-13(6-10)18-8-17-12/h2-3,6,9,11,14-16H,4-5,7-8H2,1H3
InChIKeyMJMHWUBXIZVRBS-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.81
Rot. Bonds6

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

3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol (PubChem CID 83176928) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
PubChem CID83176928
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
SMILESCC(CCO)NCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4/c1-9(4-5-15)14-7-11(16)10-2-3-12-13(6-10)18-8-17-12/h2-3,6,9,11,14-16H,4-5,7-8H2,1H3
InChIKeyMJMHWUBXIZVRBS-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
(1S)-1-(1,3-benzodioxol-5-yl)-2-[[(2R)-1-morpholin-4-ylpropan-2-yl]amino]ethanol
CID 95264989
1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81395922
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
1-(1,3-benzodioxol-5-yl)-2-(hex-1-yn-3-ylamino)ethanol
CID 106229715
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
3-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 43865922
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-2-ethylbutan-1-ol
CID 62517096

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol?
The IUPAC name of 3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol (CID 83176928) is 3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol.
What is the SMILES notation for 3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol?
The canonical SMILES for 3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol is CC(CCO)NCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol?
The InChIKey is MJMHWUBXIZVRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(4-5-15)14-7-11(16)10-2-3-12-13(6-10)18-8-17-12/h2-3,6,9,11,14-16H,4-5,7-8H2,1H3.
What are the key properties of 3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol?
3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol has a molecular weight of 253.30 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol is sourced from PubChem (CID 83176928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).