[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](2-methoxyethyl)amine

• ChemBase ID: 128373
• Molecular Formular: C13H19NO3
• Molecular Mass: 237.29486
• Monoisotopic Mass: 237.13649347
• SMILES: c1c2c(ccc1CC(C)NCCOC)OCO2
• Canonical SMILES: COCCNC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C13H19NO3/c1-10(14-5-6-15-2)7-11-3-4-12-13(8-11)17-9-16-12/h3-4,8,10,14H,5-7,9H2,1-2H3
• InChIKey: LOZJEWOZOKSOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](2-methoxyethyl)amine
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](2-methoxyethyl)amine
• Synonyms: Methylenedioxymethoxyethylamphetamine

Database IDs

• CAS Number: 74698-44-5
• PubChem SID: 162222681
• PubChem CID: 44719584
• Wikipedia Title: Methylenedioxymethoxyethylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3636003
• LogD (pH = 7.4): -0.28900498
• Log P: 1.8130889
• Molar Refractivity: 65.2902 cm^3
• Polarizability: 25.98091 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true