{3-[2-(2H-1,3-benzodioxol-5-yl)phenoxy]propyl}(methyl)amine

• ChemBase ID: 544209
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: c1(cc2c(OCO2)cc1)c1c(OCCCNC)cccc1
• Canonical SMILES: CNCCCOc1ccccc1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H19NO3/c1-18-9-4-10-19-15-6-3-2-5-14(15)13-7-8-16-17(11-13)21-12-20-16/h2-3,5-8,11,18H,4,9-10,12H2,1H3
• InChIKey: ZDYSBNXSELHACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[2-(2H-1,3-benzodioxol-5-yl)phenoxy]propyl}(methyl)amine
• IUPAC Traditional name: {3-[2-(2H-1,3-benzodioxol-5-yl)phenoxy]propyl}(methyl)amine
• Synonyms: 3-[2-(1,3-benzodioxol-5-yl)phenoxy]-N-methylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4419393
• LogD (pH = 7.4): 0.18779103
• Log P: 2.7815897
• Molar Refractivity: 81.0141 cm^3
• Polarizability: 33.330456 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -2.93
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 6