1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one

C12H15NO3 — CID 57252245

IUPAC1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one
SMILESCCNC(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3
InChIKeyMJEMIOXXNCZZFK-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.60
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one (PubChem CID 57252245) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one
PubChem CID57252245
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one
SMILESCCNC(C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3
InChIKeyMJEMIOXXNCZZFK-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one (CID 57252245) is 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one is CCNC(C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one?
The InChIKey is MJEMIOXXNCZZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-13-8(2)12(14)9-4-5-10-11(6-9)16-7-15-10/h4-6,8,13H,3,7H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one?
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)propan-1-one has a molecular weight of 221.26 g/mol, XLogP of 1.60, 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)propan-1-one is sourced from PubChem (CID 57252245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).