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

C13H18N2O3 — CID 94268915

IUPAC1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone
SMILESCN(C)CCNCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-15(2)6-5-14-8-11(16)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,14H,5-6,8-9H2,1-2H3
InChIKeyGJXMKEVONQPQME-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.75
Rot. Bonds6

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

1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone (PubChem CID 94268915) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone
PubChem CID94268915
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone
SMILESCN(C)CCNCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H18N2O3/c1-15(2)6-5-14-8-11(16)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,14H,5-6,8-9H2,1-2H3
InChIKeyGJXMKEVONQPQME-UHFFFAOYSA-N
XLogP0.75
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
N-[2-(dimethylamino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 892533
N-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]acetamide
CID 108994545
1-(1,3-benzodioxol-5-yl)-2-(2,2,2-trifluoroethylamino)ethanone
CID 167488960
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)ethylamino]ethanone
CID 82102055
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
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]amino]butanoic acid
CID 82101718
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone (CID 94268915) is 1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone is CN(C)CCNCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone?
The InChIKey is GJXMKEVONQPQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(2)6-5-14-8-11(16)10-3-4-12-13(7-10)18-9-17-12/h3-4,7,14H,5-6,8-9H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone has a molecular weight of 250.30 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 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-(dimethylamino)ethylamino]ethanone is sourced from PubChem (CID 94268915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).