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

C13H17NO3 — CID 71308182

IUPAC1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one
SMILESCCC(C(=O)c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3
InChIKeyUSEBIPUIVPERGC-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.94
Rot. Bonds4

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

1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one (PubChem CID 71308182) 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-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one
PubChem CID71308182
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one
SMILESCCC(C(=O)c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3
InChIKeyUSEBIPUIVPERGC-UHFFFAOYSA-N
XLogP1.94
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methylone
CID 45789647
Methylenedioxypyrovalerone
CID 20111961
1,3-Benzodioxol-5-yl-1-piperidinylmethanone
CID 1370
Acetopiperone
CID 76622
N-Ethylpentylone
CID 57359308
Ethylone
CID 57252245
N-(1-Propylbutyl)-1,3-benzodioxole-5-carboxamide
CID 22831877
5-Propanoyl-1,3-benzodioxole
CID 95682
2-Methylamino-1-(3,4-methylenedioxyphenyl)butan-1-one
CID 56843046
Pentylone
CID 60208608
Pyrrolidine, 1-(1,3-benzodioxol-5-ylcarbonyl)-
CID 785832
Eutylone
CID 57360686

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one (CID 71308182) is 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one is CCC(C(=O)c1ccc2c(c1)OCO2)N(C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one?
The InChIKey is USEBIPUIVPERGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-4-10(14(2)3)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10H,4,8H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one?
1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.94, 4 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)-2-(dimethylamino)butan-1-one is sourced from PubChem (CID 71308182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).