1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-one

• ChemBase ID: 125353
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: Cc1ccc(C(=O)C(C)NC)cc1C
• Canonical SMILES: CNC(C(=O)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C12H17NO/c1-8-5-6-11(7-9(8)2)12(14)10(3)13-4/h5-7,10,13H,1-4H3
• InChIKey: IBZRXTVDTGVBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-2-(methylamino)propan-1-one
• IUPAC Traditional name: 3,4-dimethylmethcathinone
• Synonyms: 3,4-Dimethylmethcathinone

Database IDs

• CAS Number: 1081772-06-6
• PubChem SID: 162219703
• PubChem CID: 52988261
• Chemspider ID: 25630192
• Wikipedia Title: 3,4-Dimethylmethcathinone

CALCULATED PROPERTIES

• Acid pKa: 18.681921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.14837895
• LogD (pH = 7.4): 1.8827711
• Log P: 2.6349509
• Molar Refractivity: 59.1714 cm^3
• Polarizability: 22.81751 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true