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

• ChemBase ID: 463037
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OC)CNC
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17NO3/c1-17-9-13-7-11(3-5-14(13)18-2)12-4-6-15-16(8-12)20-10-19-15/h3-8,17H,9-10H2,1-2H3
• InChIKey: XXEFNFSDXJPSBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.44247314
• LogD (pH = 7.4): 0.93974775
• Log P: 2.6443822
• Molar Refractivity: 76.6723 cm^3
• Polarizability: 31.474783 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.95
• LOG S: -2.69
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 4