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

• ChemBase ID: 125355
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CC(N)Cc1ccc2OC(C)Oc2c1
• Canonical SMILES: CC(Cc1ccc2c(c1)OC(O2)C)N
• InChI: InChI=1S/C11H15NO2/c1-7(12)5-9-3-4-10-11(6-9)14-8(2)13-10/h3-4,6-8H,5,12H2,1-2H3
• InChIKey: SLXACJFRFCJPAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methyl-2H-1,3-benzodioxol-5-yl)propan-2-amine
• IUPAC Traditional name: ethylidenedioxyamphetamine
• Synonyms: 3,4-Ethylidenedioxyamphetamine

Database IDs

• PubChem SID: 162219705
• PubChem CID: 130542
• Wikipedia Title: 3,4-Ethylidenedioxyamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3618916
• LogD (pH = 7.4): -0.8155486
• Log P: 1.6570169
• Molar Refractivity: 54.3144 cm^3
• Polarizability: 21.602886 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true