2-(methylamino)-1-(4-methylphenyl)propan-1-one

• ChemBase ID: 128258
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: Cc1ccc(cc1)C(=O)C(C)NC
• Canonical SMILES: CNC(C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C11H15NO/c1-8-4-6-10(7-5-8)11(13)9(2)12-3/h4-7,9,12H,1-3H3
• InChIKey: YELGFTGWJGBAQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-(4-methylphenyl)propan-1-one
• IUPAC Traditional name: mephedrone
• Synonyms: 4-methyl-''N''-methylcathinone; 2-methylamino-1-''p''-tolylpropan-1-one; Mephedrone

Database IDs

• CAS Number: 1189805-46-6
• PubChem SID: 162222567
• PubChem CID: 45266826; 29982893
• CHEBI ID: 59331
• Chemspider ID: 21485694
• Wikipedia Title: Mephedrone

CALCULATED PROPERTIES

• Acid pKa: 18.658678
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.34583285
• LogD (pH = 7.4): 1.3883518
• Log P: 2.1215296
• Molar Refractivity: 54.1302 cm^3
• Polarizability: 21.051357 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral, insufflation, IV, rectal, smoking
• Legal Status: See legal status section