1-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine

• ChemBase ID: 127177
• Molecular Formular: C12H17NO4
• Molecular Mass: 239.26768
• Monoisotopic Mass: 239.11575803
• SMILES: CC(N)Cc1cc(OC)c2OCOc2c1OC
• Canonical SMILES: COc1cc(CC(N)C)c(c2c1OCO2)OC
• InChI: InChI=1S/C12H17NO4/c1-7(13)4-8-5-9(14-2)11-12(10(8)15-3)17-6-16-11/h5,7H,4,6,13H2,1-3H3
• InChIKey: GRGRGLVMGTVCNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4,7-dimethoxy-2H-1,3-benzodioxol-5-yl)propan-2-amine
• IUPAC Traditional name: dmmda
• Synonyms: DMMDA

Database IDs

• CAS Number: 15183-13-8
• PubChem SID: 162221499
• PubChem CID: 44349928
• CHEMBL: 126311
• Chemspider ID: 21106291
• Wikipedia Title: DMMDA

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9033267
• LogD (pH = 7.4): -1.2890651
• Log P: 1.1121414
• Molar Refractivity: 62.3985 cm^3
• Polarizability: 24.826935 Å^3
• Polar Surface Area: 62.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true