N-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N-methyloxan-4-amine

• ChemBase ID: 573461
• Molecular Formular: C15H22ClNO3
• Molecular Mass: 299.79308
• Monoisotopic Mass: 299.12882125
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN(C1CCOCC1)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(C1CCOCC1)C)Cl
• InChI: InChI=1S/C15H22ClNO3/c1-17(12-4-6-20-7-5-12)10-11-8-13(16)15(19-3)9-14(11)18-2/h8-9,12H,4-7,10H2,1-3H3
• InChIKey: DPABUIUXKIEEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N-methyloxan-4-amine
• IUPAC Traditional name: N-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N-methyloxan-4-amine
• Synonyms: (5-chloro-2,4-dimethoxybenzyl)methyl(tetrahydro-2H-pyran-4-yl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7309328
• LogD (pH = 7.4): 1.0159025
• Log P: 2.1645308
• Molar Refractivity: 80.8074 cm^3
• Polarizability: 31.63252 Å^3
• Polar Surface Area: 30.93 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: 2.49
• LOG S: -2.5
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 5