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

• ChemBase ID: 128375
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: CC(NCC#C)Cc1ccc2OCOc2c1
• Canonical SMILES: C#CCNC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C13H15NO2/c1-3-6-14-10(2)7-11-4-5-12-13(8-11)16-9-15-12/h1,4-5,8,10,14H,6-7,9H2,2H3
• InChIKey: LRYUTPIBTLEDJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 74698-46-7
• PubChem SID: 162222683
• PubChem CID: 44719587
• Chemspider ID: 21106336
• Wikipedia Title: Methylenedioxypropargylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9609264
• LogD (pH = 7.4): 0.49294278
• Log P: 2.0881474
• Molar Refractivity: 61.8269 cm^3
• Polarizability: 24.189606 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true