6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol

C15H23NO4 — CID 107851558

IUPAC6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
SMILESOCCCCCCNCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO4/c17-8-4-2-1-3-7-16-10-13(18)12-5-6-14-15(9-12)20-11-19-14/h5-6,9,13,16-18H,1-4,7-8,10-11H2
InChIKeyOGDIMNCOEIPVQX-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.59
Rot. Bonds9

About 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol

6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol (PubChem CID 107851558) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol.

Molecular Properties

Compound Name6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
PubChem CID107851558
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
SMILESOCCCCCCNCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO4/c17-8-4-2-1-3-7-16-10-13(18)12-5-6-14-15(9-12)20-11-19-14/h5-6,9,13,16-18H,1-4,7-8,10-11H2
InChIKeyOGDIMNCOEIPVQX-UHFFFAOYSA-N
XLogP1.59
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
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

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
1-(1,3-benzodioxol-5-yl)-2-[3-(diethylamino)propylamino]ethanol
CID 60898747
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
3-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethyl]-1,1-dimethylurea
CID 83113305
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325129
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxyethyl]amino]butanoic acid
CID 82313552
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990
(1R)-1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 94174339
3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928
2-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]ethoxy]acetamide
CID 106237685
1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
CID 63727696

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol?
The IUPAC name of 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol (CID 107851558) is 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol.
What is the SMILES notation for 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol?
The canonical SMILES for 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol is OCCCCCCNCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol?
The InChIKey is OGDIMNCOEIPVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c17-8-4-2-1-3-7-16-10-13(18)12-5-6-14-15(9-12)20-11-19-14/h5-6,9,13,16-18H,1-4,7-8,10-11H2.
What are the key properties of 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol?
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol has a molecular weight of 281.35 g/mol, XLogP of 1.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol is sourced from PubChem (CID 107851558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).