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

• ChemBase ID: 125358
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: CC(C)(NC)Cc1ccc2OCOc2c1
• Canonical SMILES: CNC(Cc1ccc2c(c1)OCO2)(C)C
• InChI: InChI=1S/C12H17NO2/c1-12(2,13-3)7-9-4-5-10-11(6-9)15-8-14-10/h4-6,13H,7-8H2,1-3H3
• InChIKey: CRFWCCGPRXKZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)-2-methylpropan-2-yl](methyl)amine
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)-2-methylpropan-2-yl](methyl)amine
• Synonyms: 3,4-Methylenedioxy-N-methylphentermine

Database IDs

• CAS Number: 81262-69-3
• PubChem SID: 162219708
• PubChem CID: 44366836
• Chemspider ID: 21106335
• Wikipedia Title: 3,4-Methylenedioxy-N-methylphentermine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0875268
• LogD (pH = 7.4): -0.5485965
• Log P: 2.140641
• Molar Refractivity: 58.8849 cm^3
• Polarizability: 23.44546 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true