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

• ChemBase ID: 808746
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: NCCCc1cc2c(OCO2)cc1
• Canonical SMILES: NCCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H13NO2/c11-5-1-2-8-3-4-9-10(6-8)13-7-12-9/h3-4,6H,1-2,5,7,11H2
• InChIKey: CLJLCLGOWKOKJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)propan-1-amine
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)propan-1-amine
• Synonyms: 3-BENZO[1,3]DIOXOL-5-YL-PROPYLAMINE

Database IDs

• CAS Number: 78498-59-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5645119
• LogD (pH = 7.4): -1.0420545
• Log P: 1.4554776
• Molar Refractivity: 49.6543 cm^3
• Polarizability: 19.762283 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%