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

• ChemBase ID: 126969
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: CCC(C(=O)c1ccc2c(c1)OCO2)N(C)C
• Canonical SMILES: CCC(C(=O)c1ccc2c(c1)OCO2)N(C)C
• InChI: 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
• InChIKey: USEBIPUIVPERGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one
• IUPAC Systematic name: 1-(Benzo[d][1,3]dioxol-5-yl)-2-(dimethylamino)butan-1-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-2-(dimethylamino)butan-1-one
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-2-(dimethylamino)butan-1-one; β-Keto-dimethylbenzodioxolylbutanamine; bk-DMBDB; Dibutylone

Database IDs

• CAS Number: 802286-83-5
• PubChem SID: 162221292
• PubChem CID: 71308182
• Wikipedia Title: Dibutylone

CALCULATED PROPERTIES

• Acid pKa: 18.101767
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5709411
• LogD (pH = 7.4): 1.9737775
• Log P: 2.1369119
• Molar Refractivity: 64.6746 cm^3
• Polarizability: 25.419117 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true