2-(methylamino)-1-phenylpentan-1-one

• ChemBase ID: 128864
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1ccccc1C(=O)C(NC)CCC
• Canonical SMILES: CCCC(C(=O)c1ccccc1)NC
• InChI: InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3
• InChIKey: WLIWIUNEJRETFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-phenylpentan-1-one
• IUPAC Traditional name: pentedrone
• Synonyms: Pentedrone

Database IDs

• CAS Number: 879669-95-1
• PubChem SID: 162223167
• PubChem CID: 57501499
• Chemspider ID: 26286729
• Wikipedia Title: Pentedrone

CALCULATED PROPERTIES

• Acid pKa: 18.999083
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.018676437
• LogD (pH = 7.4): 1.7099748
• Log P: 2.5751991
• Molar Refractivity: 58.214 cm^3
• Polarizability: 22.977152 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true