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

• ChemBase ID: 128365
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1c2c(ccc1CC(C)NCC=C)OCO2
• Canonical SMILES: C=CCNC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C13H17NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h3-5,8,10,14H,1,6-7,9H2,2H3
• InChIKey: BMKCDDFQEGYEJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](prop-2-en-1-yl)amine
• IUPAC Traditional name: methylenedioxyallylamphetamine
• Synonyms: Methylenedioxyallylamphetamine

Database IDs

• CAS Number: 74698-45-6
• PubChem SID: 162222673
• PubChem CID: 44719581
• Wikipedia Title: Methylenedioxyallylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.58616334
• LogD (pH = 7.4): 0.48399508
• Log P: 2.591314
• Molar Refractivity: 63.4094 cm^3
• Polarizability: 25.04949 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true