N-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methylhydroxylamine

• ChemBase ID: 125356
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1c2c(ccc1CC(C)N(C)O)OCO2
• Canonical SMILES: CN(C(Cc1ccc2c(c1)OCO2)C)O
• InChI: InChI=1S/C11H15NO3/c1-8(12(2)13)5-9-3-4-10-11(6-9)15-7-14-10/h3-4,6,8,13H,5,7H2,1-2H3
• InChIKey: ORADFQZOLNHWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methylhydroxylamine
• IUPAC Traditional name: N-[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]-N-methylhydroxylamine
• Synonyms: 3,4-Methylenedioxy-N-hydroxy-N-methylamphetamine

Database IDs

• CAS Number: 214414-88-7
• PubChem SID: 162219706
• PubChem CID: 44350092
• Chemspider ID: 21106310
• Wikipedia Title: 3,4-Methylenedioxy-N-hydroxy-N-methylamphetamine

CALCULATED PROPERTIES

• Acid pKa: 15.576913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4727763
• LogD (pH = 7.4): 1.4781476
• Log P: 1.4782165
• Molar Refractivity: 56.0113 cm^3
• Polarizability: 22.23177 Å^3
• Polar Surface Area: 41.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true