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

C12H13NO3 — CID 82114127

IUPAC1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
SMILESO=C(CNC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO3/c14-10(6-13-9-2-3-9)8-1-4-11-12(5-8)16-7-15-11/h1,4-5,9,13H,2-3,6-7H2
InChIKeyHWOCNLJDGSWQEP-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.35
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone (PubChem CID 82114127) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
PubChem CID82114127
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone
SMILESO=C(CNC1CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H13NO3/c14-10(6-13-9-2-3-9)8-1-4-11-12(5-8)16-7-15-11/h1,4-5,9,13H,2-3,6-7H2
InChIKeyHWOCNLJDGSWQEP-UHFFFAOYSA-N
XLogP1.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-2-oxoacetamide
CID 82116103
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-[2-(dimethylamino)ethylamino]ethanone
CID 94268915
1-(1,3-benzodioxol-5-yl)-2-(1,2,2-trifluoroethylamino)ethanone;ethane
CID 167488926
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropylamino)-N-ethylacetamide
CID 60687458
N-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)acetamide
CID 9265362
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
N-(4-aminocyclohexyl)-1,3-benzodioxole-5-carboxamide;hydrochloride
CID 71643856

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone (CID 82114127) is 1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone is O=C(CNC1CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone?
The InChIKey is HWOCNLJDGSWQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c14-10(6-13-9-2-3-9)8-1-4-11-12(5-8)16-7-15-11/h1,4-5,9,13H,2-3,6-7H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone?
1-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)ethanone has a molecular weight of 219.24 g/mol, XLogP of 1.35, 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-(cyclopropylamino)ethanone is sourced from PubChem (CID 82114127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).