N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyloxan-4-amine

• ChemBase ID: 862498
• Molecular Formular: C15H22ClNO2
• Molecular Mass: 283.79368
• Monoisotopic Mass: 283.13390663
• SMILES: c1(c(ccc(c1)Cl)OCCN(C1CCOCC1)C)C
• Canonical SMILES: CN(C1CCOCC1)CCOc1ccc(cc1C)Cl
• InChI: InChI=1S/C15H22ClNO2/c1-12-11-13(16)3-4-15(12)19-10-7-17(2)14-5-8-18-9-6-14/h3-4,11,14H,5-10H2,1-2H3
• InChIKey: FJIALDGGKGULMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyloxan-4-amine
• IUPAC Traditional name: N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyloxan-4-amine
• Synonyms: N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyltetrahydro-2H-pyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4462635
• LogD (pH = 7.4): 0.90971166
• Log P: 2.9128711
• Molar Refractivity: 78.8618 cm^3
• Polarizability: 30.849121 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.14
• LOG S: -2.28
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 5