1-(2H-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine

• ChemBase ID: 128374
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: NC(C)(C)Cc1cc2OCOc2cc1
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)(N)C
• InChI: InChI=1S/C11H15NO2/c1-11(2,12)6-8-3-4-9-10(5-8)14-7-13-9/h3-5H,6-7,12H2,1-2H3
• InChIKey: OIZBHKBNZXRXSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
• IUPAC Traditional name: methylenedioxyphentermine
• Synonyms: 3,4-Methylenedioxyphentermine3,4-Methylenedioxy-alpha,alpha-dimethyl-1-ethane; Methylenedioxyphentermine

Database IDs

• CAS Number: 39235-63-7
• PubChem SID: 162222682
• PubChem CID: 13020598
• Wikipedia Title: Methylenedioxyphentermine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3167253
• LogD (pH = 7.4): -0.92084867
• Log P: 1.7080606
• Molar Refractivity: 54.1103 cm^3
• Polarizability: 21.602976 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true