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

• ChemBase ID: 128367
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: c1c2c(ccc1CC(C)NCCCC)OCO2
• Canonical SMILES: CCCCNC(Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C14H21NO2/c1-3-4-7-15-11(2)8-12-5-6-13-14(9-12)17-10-16-13/h5-6,9,11,15H,3-4,7-8,10H2,1-2H3
• InChIKey: RDXVRDCQDITVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)propan-2-yl](butyl)amine
• IUPAC Traditional name: methylenedioxybutylamphetamine
• Synonyms: Methylenedioxybutylamphetamine

Database IDs

• CAS Number: 74698-38-7
• PubChem SID: 162222675
• PubChem CID: 16206440
• Chemspider ID: 17334605
• Wikipedia Title: Methylenedioxybutylamphetamine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.047849093
• LogD (pH = 7.4): 0.40244082
• Log P: 3.1839633
• Molar Refractivity: 68.1203 cm^3
• Polarizability: 27.132328 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true