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

C13H19NO4 — CID 82722356

IUPAC1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
SMILESCC(C)CONCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4/c1-9(2)7-18-14-6-11(15)10-3-4-12-13(5-10)17-8-16-12/h3-5,9,11,14-15H,6-8H2,1-2H3
InChIKeyJKSFQWKNUYPBJC-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.63
Rot. Bonds6

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

1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol (PubChem CID 82722356) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
PubChem CID82722356
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
SMILESCC(C)CONCC(O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H19NO4/c1-9(2)7-18-14-6-11(15)10-3-4-12-13(5-10)17-8-16-12/h3-5,9,11,14-15H,6-8H2,1-2H3
InChIKeyJKSFQWKNUYPBJC-UHFFFAOYSA-N
XLogP1.63
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethoxyamino)ethanol
CID 82721409
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928
2-aminooxy-1-(1,3-benzodioxol-5-yl)ethanol
CID 82112199
ethyl 2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propanoate
CID 61499317
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81395922
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutan-2-yl)amino]ethanol
CID 54948959
1-(1,3-benzodioxol-5-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethanol
CID 47052990

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol (CID 82722356) is 1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol is CC(C)CONCC(O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol?
The InChIKey is JKSFQWKNUYPBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9(2)7-18-14-6-11(15)10-3-4-12-13(5-10)17-8-16-12/h3-5,9,11,14-15H,6-8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol?
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol has a molecular weight of 253.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol is sourced from PubChem (CID 82722356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).