1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol

C13H19NO5 — CID 63931069

IUPAC1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
SMILESCNCc1cc2c(cc1OCC(O)COC)OCO2
InChIInChI=1S/C13H19NO5/c1-14-5-9-3-12-13(19-8-18-12)4-11(9)17-7-10(15)6-16-2/h3-4,10,14-15H,5-8H2,1-2H3
InChIKeyQYDQEIINFASTTQ-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.52
Rot. Bonds7

About 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol

1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol (PubChem CID 63931069) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
PubChem CID63931069
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
SMILESCNCc1cc2c(cc1OCC(O)COC)OCO2
InChIInChI=1S/C13H19NO5/c1-14-5-9-3-12-13(19-8-18-12)4-11(9)17-7-10(15)6-16-2/h3-4,10,14-15H,5-8H2,1-2H3
InChIKeyQYDQEIINFASTTQ-UHFFFAOYSA-N
XLogP0.52
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991076
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82850374
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
1-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]cyclohexan-1-ol
CID 65208705
1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55012391
N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55011915

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol?
The IUPAC name of 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol (CID 63931069) is 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol?
The canonical SMILES for 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol is CNCc1cc2c(cc1OCC(O)COC)OCO2.
What is the InChIKey of 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol?
The InChIKey is QYDQEIINFASTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-14-5-9-3-12-13(19-8-18-12)4-11(9)17-7-10(15)6-16-2/h3-4,10,14-15H,5-8H2,1-2H3.
What are the key properties of 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol?
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol has a molecular weight of 269.30 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol is sourced from PubChem (CID 63931069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).