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

• ChemBase ID: 126295
• Molecular Formular: C12H15NO3
• Molecular Mass: 221.2524
• Monoisotopic Mass: 221.10519335
• SMILES: CCC(NC)C(=O)c1ccc2OCOc2c1
• Canonical SMILES: CCC(C(=O)c1ccc2c(c1)OCO2)NC
• InChI: InChI=1S/C12H15NO3/c1-3-9(13-2)12(14)8-4-5-10-11(6-8)16-7-15-10/h4-6,9,13H,3,7H2,1-2H3
• InChIKey: CGKQZIULZRXRRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(methylamino)butan-1-one
• IUPAC Traditional name: butylone
• Synonyms: Butylone

Database IDs

• CAS Number: 17762-90-2
• PubChem SID: 162220634
• PubChem CID: 56843046
• Chemspider ID: 21073070
• Wikipedia Title: Butylone

CALCULATED PROPERTIES

• Acid pKa: 19.15002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.77145964
• LogD (pH = 7.4): 0.9622527
• Log P: 1.753864
• Molar Refractivity: 59.3799 cm^3
• Polarizability: 23.580479 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Illegal in The United Kingdom, I-P(Poland)