3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol

C12H17NO5 — CID 82849900

IUPAC3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
SMILESCNCc1cc2c(cc1OCC(O)CO)OCO2
InChIInChI=1S/C12H17NO5/c1-13-4-8-2-11-12(18-7-17-11)3-10(8)16-6-9(15)5-14/h2-3,9,13-15H,4-7H2,1H3
InChIKeyQLZBDHQJPFZAEH-UHFFFAOYSA-N
MW255.27 g/mol
LogP-0.13
Rot. Bonds6

About 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol

3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol (PubChem CID 82849900) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
PubChem CID82849900
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
SMILESCNCc1cc2c(cc1OCC(O)CO)OCO2
InChIInChI=1S/C12H17NO5/c1-13-4-8-2-11-12(18-7-17-11)3-10(8)16-6-9(15)5-14/h2-3,9,13-15H,4-7H2,1H3
InChIKeyQLZBDHQJPFZAEH-UHFFFAOYSA-N
XLogP-0.13
TPSA80.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82850374
3-[5-methoxy-2-(methylaminomethyl)phenoxy]propane-1,2-diol
CID 82850992
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
3-[4-fluoro-2-(methylaminomethyl)phenoxy]propane-1,2-diol
CID 107695240
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
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
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol?
The IUPAC name of 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol (CID 82849900) is 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol.
What is the SMILES notation for 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol?
The canonical SMILES for 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol is CNCc1cc2c(cc1OCC(O)CO)OCO2.
What is the InChIKey of 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol?
The InChIKey is QLZBDHQJPFZAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-13-4-8-2-11-12(18-7-17-11)3-10(8)16-6-9(15)5-14/h2-3,9,13-15H,4-7H2,1H3.
What are the key properties of 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol?
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol has a molecular weight of 255.27 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol is sourced from PubChem (CID 82849900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).