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

• ChemBase ID: 125357
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1c2c(ccc1CC(C)NC(C)C)OCO2
• Canonical SMILES: CC(NC(Cc1ccc2c(c1)OCO2)C)C
• InChI: InChI=1S/C13H19NO2/c1-9(2)14-10(3)6-11-4-5-12-13(7-11)16-8-15-12/h4-5,7,9-10,14H,6,8H2,1-3H3
• InChIKey: XKEVWMVUIDDRMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](propan-2-yl)amine
• IUPAC Traditional name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](isopropyl)amine
• Synonyms: 3,4-Methylenedioxy-N-isopropylamphetamineamine; 3,4-Methylenedioxy-1-(alpha-methyl-amino-isopropyl)-ethane; 3,4-Methylenedioxy-N-isopropylamphetamine

Database IDs

• CAS Number: 74698-37-6
• PubChem SID: 162219707
• PubChem CID: 3057996
• Wikipedia Title: 3,4-Methylenedioxy-N-isopropylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5968987
• LogD (pH = 7.4): -0.108642586
• Log P: 2.6334474
• Molar Refractivity: 63.4141 cm^3
• Polarizability: 25.28873 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true