[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyridin-3-yl)propyl]amine

• ChemBase ID: 741097
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(C(c1cnccc1)CC)C
• Canonical SMILES: CCC(c1cccnc1)N(Cc1cc2OCOc2cc1Cl)C
• InChI: InChI=1S/C17H19ClN2O2/c1-3-15(12-5-4-6-19-9-12)20(2)10-13-7-16-17(8-14(13)18)22-11-21-16/h4-9,15H,3,10-11H2,1-2H3
• InChIKey: MAXOMQPSHAEBIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyridin-3-yl)propyl]amine
• IUPAC Traditional name: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)[1-(pyridin-3-yl)propyl]amine
• Synonyms: N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-methyl-1-pyridin-3-ylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8460585
• LogD (pH = 7.4): 3.3591743
• Log P: 3.5878189
• Molar Refractivity: 86.5709 cm^3
• Polarizability: 34.07985 Å^3
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -2.15
• Polar Surface Area: 34.59 Å^2
• Rotatable Bonds: 5