1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol

C12H17NO5 — CID 63930861

IUPAC1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COc1cc2c(cc1CN)OCO2
InChIInChI=1S/C12H17NO5/c1-15-5-9(14)6-16-10-3-12-11(17-7-18-12)2-8(10)4-13/h2-3,9,14H,4-7,13H2,1H3
InChIKeyOJFVABYJCJTWNX-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.26
Rot. Bonds6

About 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol

1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol (PubChem CID 63930861) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol.

Molecular Properties

Compound Name1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
PubChem CID63930861
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
SMILESCOCC(O)COc1cc2c(cc1CN)OCO2
InChIInChI=1S/C12H17NO5/c1-15-5-9(14)6-16-10-3-12-11(17-7-18-12)2-8(10)4-13/h2-3,9,14H,4-7,13H2,1H3
InChIKeyOJFVABYJCJTWNX-UHFFFAOYSA-N
XLogP0.26
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.26
H-Bond Donors ≤ 52
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
1-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106991076
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
CID 55012149
[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 114268540
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900
3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
CID 62326377
1-[2-(aminomethyl)-5-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988558
1-[2-(aminomethyl)-4-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988442
1-[2-(aminomethyl)-5-methoxyphenoxy]-3-propan-2-yloxypropan-2-ol
CID 63987369
(6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine
CID 62390028
[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
CID 76912838
3-[[6-[(cyclopropylamino)methyl]-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82850374

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol?
The IUPAC name of 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol (CID 63930861) is 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol.
What is the SMILES notation for 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol?
The canonical SMILES for 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol is COCC(O)COc1cc2c(cc1CN)OCO2.
What is the InChIKey of 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol?
The InChIKey is OJFVABYJCJTWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-15-5-9(14)6-16-10-3-12-11(17-7-18-12)2-8(10)4-13/h2-3,9,14H,4-7,13H2,1H3.
What are the key properties of 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol?
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol has a molecular weight of 255.27 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol is sourced from PubChem (CID 63930861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).