1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one

C14H19NO3 — CID 794219

IUPAC1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyYOIPCJACNMYBBZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.33
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one

1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one (PubChem CID 794219) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one
PubChem CID794219
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeyYOIPCJACNMYBBZ-UHFFFAOYSA-N
XLogP2.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one (CID 794219) is 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one is CCN(CC)CCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one?
The InChIKey is YOIPCJACNMYBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-15(4-2)8-7-12(16)11-5-6-13-14(9-11)18-10-17-13/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one?
1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one has a molecular weight of 249.31 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(diethylamino)propan-1-one is sourced from PubChem (CID 794219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).