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

• ChemBase ID: 827189
• Molecular Formular: C15H20ClNO3
• Molecular Mass: 297.7772
• Monoisotopic Mass: 297.11317119
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN(CC1OCCCC1)C
• Canonical SMILES: CN(Cc1cc2OCOc2cc1Cl)CC1CCCCO1
• InChI: InChI=1S/C15H20ClNO3/c1-17(9-12-4-2-3-5-18-12)8-11-6-14-15(7-13(11)16)20-10-19-14/h6-7,12H,2-5,8-10H2,1H3
• InChIKey: OGFVXLFWFPJSSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)(oxan-2-ylmethyl)amine
• IUPAC Traditional name: [(6-chloro-2H-1,3-benzodioxol-5-yl)methyl](methyl)(oxan-2-ylmethyl)amine
• Synonyms: 1-(6-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.320864
• LogD (pH = 7.4): 2.799669
• Log P: 3.0050783
• Molar Refractivity: 78.0281 cm^3
• Polarizability: 30.897293 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.43
• LOG S: -3.3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 4