2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol

C9H11NO4 — CID 82112199

IUPAC2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
SMILESNOCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H11NO4/c10-14-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5,10H2
InChIKeyAJDUQWFUVSAAKY-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.34
Rot. Bonds3

About 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol

2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol (PubChem CID 82112199) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol.

Molecular Properties

Compound Name2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
PubChem CID82112199
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
SMILESNOCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C9H11NO4/c10-14-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5,10H2
InChIKeyAJDUQWFUVSAAKY-UHFFFAOYSA-N
XLogP0.34
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1S)-2-amino-1-(1,3-benzodioxol-5-yl)ethanol
CID 6992913
(1R)-1-(1,3-benzodioxol-5-yl)-2-chloroethanol
CID 93182688
(1R,2R)-1,2-bis(1,3-benzodioxol-5-yl)ethane-1,2-diol
CID 11185720
1-(1,3-benzodioxol-5-yl)-2-(4,4-dimethylcyclohexyl)oxyethanol
CID 114341931
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutan-2-yl)amino]ethanol
CID 54948959
1-(1,3-benzodioxol-5-yl)-2-[cyclopropyl(methyl)amino]ethanol
CID 54948756
1,3-benzodioxol-5-yl(bromo)methanol
CID 141431420
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 18972190
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-ol
CID 13284319

Frequently Asked Questions

What is the IUPAC name of 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol?
The IUPAC name of 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol (CID 82112199) is 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol.
What is the SMILES notation for 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol?
The canonical SMILES for 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol is NOCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol?
The InChIKey is AJDUQWFUVSAAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c10-14-4-7(11)6-1-2-8-9(3-6)13-5-12-8/h1-3,7,11H,4-5,10H2.
What are the key properties of 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol?
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol has a molecular weight of 197.19 g/mol, XLogP of 0.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol is sourced from PubChem (CID 82112199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).