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

• ChemBase ID: 128866
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1cc2OCOc2cc1C(=O)C(NC)CCC
• Canonical SMILES: CCCC(C(=O)c1ccc2c(c1)OCO2)NC
• InChI: InChI=1S/C13H17NO3/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3
• InChIKey: DFMLULIEUUXXSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one
• IUPAC Traditional name: pentylone
• Synonyms: Pentylone

Database IDs

• CAS Number: 698963-77-8
• PubChem SID: 162223169
• PubChem CID: 60208608
• Wikipedia Title: Pentylone

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.001863
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3489233
• LogD (pH = 7.4): 1.3837194
• Log P: 2.1984327
• Molar Refractivity: 63.9809 cm^3
• Polarizability: 25.419127 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5