1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol

C11H15NO4 — CID 117323117

IUPAC1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(OC)cc2c1OCO2
InChIInChI=1S/C11H15NO4/c1-12-5-9(13)8-3-7(14-2)4-10-11(8)16-6-15-10/h3-4,9,12-13H,5-6H2,1-2H3
InChIKeyXIAXKGOKMMITPJ-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.68
Rot. Bonds4

About 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol

1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol (PubChem CID 117323117) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol.

Molecular Properties

Compound Name1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
PubChem CID117323117
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
SMILESCNCC(O)c1cc(OC)cc2c1OCO2
InChIInChI=1S/C11H15NO4/c1-12-5-9(13)8-3-7(14-2)4-10-11(8)16-6-15-10/h3-4,9,12-13H,5-6H2,1-2H3
InChIKeyXIAXKGOKMMITPJ-UHFFFAOYSA-N
XLogP0.68
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanol
CID 84705005
ethyl 2-hydroxy-2-(6-methoxy-1,3-benzodioxol-4-yl)acetate
CID 117388370
1-(7-bromo-6-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117464856
1-(6,7-dimethyl-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117319741
5-[1-hydroxy-2-(methylamino)ethyl]-1,3-benzodioxol-4-ol
CID 117301123
1-(7-fluoro-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117303666
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
CID 117391092
1-(7-bromo-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol
CID 117437465
1-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanol
CID 117486341
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-2-(methylamino)ethanol
CID 117426485
1-(4-methoxy-2,6-dimethylphenyl)-2-(methylamino)ethanol
CID 82315849
1-[(6-methoxy-1,3-benzodioxol-4-yl)methyl]cyclopropan-1-ol
CID 117317884

Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
The IUPAC name of 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol (CID 117323117) is 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol.
What is the SMILES notation for 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
The canonical SMILES for 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol is CNCC(O)c1cc(OC)cc2c1OCO2.
What is the InChIKey of 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
The InChIKey is XIAXKGOKMMITPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-12-5-9(13)8-3-7(14-2)4-10-11(8)16-6-15-10/h3-4,9,12-13H,5-6H2,1-2H3.
What are the key properties of 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol?
1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol has a molecular weight of 225.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-1,3-benzodioxol-4-yl)-2-(methylamino)ethanol is sourced from PubChem (CID 117323117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).