1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one

C12H15NO3 — CID 67560862

IUPAC1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one
SMILESCCNc1cc2c(cc1C(=O)CC)OCO2
InChIInChI=1S/C12H15NO3/c1-3-10(14)8-5-11-12(16-7-15-11)6-9(8)13-4-2/h5-6,13H,3-4,7H2,1-2H3
InChIKeyKIQWWMBODOCOGM-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.44
Rot. Bonds4

About 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one

1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one (PubChem CID 67560862) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one
PubChem CID67560862
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one
SMILESCCNc1cc2c(cc1C(=O)CC)OCO2
InChIInChI=1S/C12H15NO3/c1-3-10(14)8-5-11-12(16-7-15-11)6-9(8)13-4-2/h5-6,13H,3-4,7H2,1-2H3
InChIKeyKIQWWMBODOCOGM-UHFFFAOYSA-N
XLogP2.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-chloro-2-(ethylamino)phenyl]propan-1-one
CID 23619743
1-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzodioxol-5-yl]ethanone
CID 168640654
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
1-[2-(ethylamino)-4-nitrophenyl]propan-1-one
CID 174545014
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-bromo-2-methylpropanamide
CID 146349803
N-(6-acetyl-1,3-benzodioxol-5-yl)formamide
CID 12695157
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
3-(6-amino-1,3-benzodioxol-5-yl)-1-ethyl-1-methylurea
CID 79160086
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
N-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide
CID 60699580
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
1-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-7-propanoyl-1,3-benzodioxol-5-yl]propan-1-one
CID 10664231

Frequently Asked Questions

What is the IUPAC name of 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one?
The IUPAC name of 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one (CID 67560862) is 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one.
What is the SMILES notation for 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one?
The canonical SMILES for 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one is CCNc1cc2c(cc1C(=O)CC)OCO2.
What is the InChIKey of 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one?
The InChIKey is KIQWWMBODOCOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-10(14)8-5-11-12(16-7-15-11)6-9(8)13-4-2/h5-6,13H,3-4,7H2,1-2H3.
What are the key properties of 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one?
1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one has a molecular weight of 221.26 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(ethylamino)-1,3-benzodioxol-5-yl]propan-1-one is sourced from PubChem (CID 67560862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).