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

• ChemBase ID: 127373
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1c2OCOc2ccc1C(=O)C(CC)NCC
• Canonical SMILES: CCNC(C(=O)c1ccc2c(c1)OCO2)CC
• InChI: 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
• InChIKey: YERSNXHEOIYEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one
• IUPAC Traditional name: eutylone
• Synonyms: Eutylone

Database IDs

• CAS Number: 17764-18-0
• PubChem SID: 162221694
• PubChem CID: 57360686
• Wikipedia Title: Eutylone

CALCULATED PROPERTIES

• Acid pKa: 19.121267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47904825
• LogD (pH = 7.4): 1.2500594
• Log P: 2.110672
• Molar Refractivity: 64.1285 cm^3
• Polarizability: 25.419127 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true