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

C13H17NO3 — CID 57360686

IUPAC1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one
SMILESCCNC(CC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyYERSNXHEOIYEGX-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.99
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one (PubChem CID 57360686) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one
PubChem CID57360686
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one
SMILESCCNC(CC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
InChIKeyYERSNXHEOIYEGX-UHFFFAOYSA-N
XLogP1.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.99
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)butan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one (CID 57360686) is 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one is CCNC(CC)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one?
The InChIKey is YERSNXHEOIYEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-10(14-4-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one?
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.99, 5 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)butan-1-one is sourced from PubChem (CID 57360686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).