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

• ChemBase ID: 808782
• Molecular Formular: C11H15NO2
• Molecular Mass: 193.2423
• Monoisotopic Mass: 193.11027873
• SMILES: N(C)CCCc1cc2c(OCO2)cc1
• Canonical SMILES: CNCCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H15NO2/c1-12-6-2-3-9-4-5-10-11(7-9)14-8-13-10/h4-5,7,12H,2-3,6,8H2,1H3
• InChIKey: ZPXKZQIHSNWFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2H-1,3-benzodioxol-5-yl)propyl](methyl)amine
• IUPAC Traditional name: [3-(2H-1,3-benzodioxol-5-yl)propyl](methyl)amine
• Synonyms: (3-BENZO[1,3]DIOXOL-5-YL-PROPYL)-METHYL-AMINE

Database IDs

• CAS Number: 33543-11-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.341358
• LogD (pH = 7.4): -0.8307027
• Log P: 1.888058
• Molar Refractivity: 54.4289 cm^3
• Polarizability: 21.604027 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%