1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone

C11H13NO3 — CID 82112937

IUPAC1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
SMILESCCNCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO3/c1-2-12-6-9(13)8-3-4-10-11(5-8)15-7-14-10/h3-5,12H,2,6-7H2,1H3
InChIKeyAJAGBRZPDJVOLK-UHFFFAOYSA-N
MW207.23 g/mol
LogP1.21
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone (PubChem CID 82112937) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
PubChem CID82112937
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
SMILESCCNCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C11H13NO3/c1-2-12-6-9(13)8-3-4-10-11(5-8)15-7-14-10/h3-5,12H,2,6-7H2,1H3
InChIKeyAJAGBRZPDJVOLK-UHFFFAOYSA-N
XLogP1.21
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone
CID 94268915
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 167488960
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
CID 82114127
1-(1,3-benzodioxol-5-yl)-2-(1,2,2-trifluoroethylamino)ethanone;ethane
CID 167488926
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
N-[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 18145771
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
N-(1,3-benzodioxol-5-yl)-2-(ethylamino)-N-methylacetamide
CID 115157761
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone (CID 82112937) is 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone is CCNCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone?
The InChIKey is AJAGBRZPDJVOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-2-12-6-9(13)8-3-4-10-11(5-8)15-7-14-10/h3-5,12H,2,6-7H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone has a molecular weight of 207.23 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone is sourced from PubChem (CID 82112937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).