[(3-chloro-4-methoxyphenyl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine

• ChemBase ID: 498275
• Molecular Formular: C16H24ClNO2
• Molecular Mass: 297.82026
• Monoisotopic Mass: 297.14955669
• SMILES: c1(c(ccc(c1)CN(CCC1OCCCC1)C)OC)Cl
• Canonical SMILES: COc1ccc(cc1Cl)CN(CCC1CCCCO1)C
• InChI: InChI=1S/C16H24ClNO2/c1-18(9-8-14-5-3-4-10-20-14)12-13-6-7-16(19-2)15(17)11-13/h6-7,11,14H,3-5,8-10,12H2,1-2H3
• InChIKey: NGASUFCSKDZLKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-chloro-4-methoxyphenyl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• IUPAC Traditional name: [(3-chloro-4-methoxyphenyl)methyl](methyl)[2-(oxan-2-yl)ethyl]amine
• Synonyms: (3-chloro-4-methoxybenzyl)methyl[2-(tetrahydro-2H-pyran-2-yl)ethyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14094539
• LogD (pH = 7.4): 1.7812619
• Log P: 3.2841334
• Molar Refractivity: 83.5898 cm^3
• Polarizability: 32.787827 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.37
• LOG S: -3.24
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 6