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

C12H17NO4 — CID 55012149

IUPAC1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1cc2c(cc1CN)OCO2
InChIInChI=1S/C12H17NO4/c1-12(2,14)6-15-9-4-11-10(16-7-17-11)3-8(9)5-13/h3-4,14H,5-7,13H2,1-2H3
InChIKeyFQGSNGWEEGQZAZ-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.02
Rot. Bonds4

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

1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol (PubChem CID 55012149) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
PubChem CID55012149
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1cc2c(cc1CN)OCO2
InChIInChI=1S/C12H17NO4/c1-12(2,14)6-15-9-4-11-10(16-7-17-11)3-8(9)5-13/h3-4,14H,5-7,13H2,1-2H3
InChIKeyFQGSNGWEEGQZAZ-UHFFFAOYSA-N
XLogP1.02
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-3-methoxypropan-2-ol
CID 63930861
2-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-prop-2-ynylacetamide
CID 55012245
2-[6-(3,3-dimethylbutoxy)-1,3-benzodioxol-5-yl]ethanamine
CID 55012635
3-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-N-methylpropanamide
CID 62326377
[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
CID 76912838
[6-(2-propan-2-ylsulfanylethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 114268540
2-[6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-1,3-benzodioxol-5-yl]ethanamine
CID 115943280
[6-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]-1,3-benzodioxol-5-yl]methanamine
CID 55011863
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
CID 114491872
[6-(thiophen-3-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012009
(6-but-3-en-2-yloxy-1,3-benzodioxol-5-yl)methanamine
CID 62390028
[6-(1,3-thiazol-5-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 112640370

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol (CID 55012149) is 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol is CC(C)(O)COc1cc2c(cc1CN)OCO2.
What is the InChIKey of 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol?
The InChIKey is FQGSNGWEEGQZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,14)6-15-9-4-11-10(16-7-17-11)3-8(9)5-13/h3-4,14H,5-7,13H2,1-2H3.
What are the key properties of 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol?
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol has a molecular weight of 239.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol is sourced from PubChem (CID 55012149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).