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

• ChemBase ID: 125446
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: Cc1ccc(cc1)C(=O)C(C)NCC
• Canonical SMILES: CCNC(C(=O)c1ccc(cc1)C)C
• InChI: InChI=1S/C12H17NO/c1-4-13-10(3)12(14)11-7-5-9(2)6-8-11/h5-8,10,13H,4H2,1-3H3
• InChIKey: ZOXZWYWOECCBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)-1-(4-methylphenyl)propan-1-one
• IUPAC Traditional name: 4-methylethcathinone
• Synonyms: 4-methyl-''N''-ethylcathinone; 2-ethylamino-1-''p''-tolylpropan-1-one; 4-Methylethcathinone

Database IDs

• CAS Number: 1225617-18-4
• PubChem SID: 162219796
• PubChem CID: 52988259
• Wikipedia Title: 4-Methylethcathinone

CALCULATED PROPERTIES

• Acid pKa: 18.629927
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05684886
• LogD (pH = 7.4): 1.6764475
• Log P: 2.4783375
• Molar Refractivity: 58.8788 cm^3
• Polarizability: 22.897295 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Class B (UK), Class C (NZ), I-P (Poland)