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

• ChemBase ID: 125161
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: CCC(NC)c1ccc2OCOc2c1
• Canonical SMILES: CCC(c1ccc2c(c1)OCO2)NC
• InChI: InChI=1S/C11H15NO2/c1-3-9(12-2)8-4-5-10-11(6-8)14-7-13-10/h4-6,9,12H,3,7H2,1-2H3
• InChIKey: NLINVDHEDVEOMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propyl](methyl)amine
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)propyl](methyl)amine
• Synonyms: 1-Methylamino-1-(3,4-methylenedioxyphenyl)propane

Database IDs

• PubChem SID: 162219511
• PubChem CID: 14647597
• Wikipedia Title: 1-Methylamino-1-(3,4-methylenedioxyphenyl)propane

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0965536
• LogD (pH = 7.4): -0.10856361
• Log P: 2.0939255
• Molar Refractivity: 54.0157 cm^3
• Polarizability: 21.677614 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true