{[5-(3-chloro-4-methoxyphenyl)-2-methoxyphenyl]methyl}(methyl)amine

• ChemBase ID: 597218
• Molecular Formular: C16H18ClNO2
• Molecular Mass: 291.77262
• Monoisotopic Mass: 291.1026065
• SMILES: c1(cc(c2cc(c(cc2)OC)Cl)ccc1OC)CNC
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C16H18ClNO2/c1-18-10-13-8-11(4-6-15(13)19-2)12-5-7-16(20-3)14(17)9-12/h4-9,18H,10H2,1-3H3
• InChIKey: GXMNQZUHFHXBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(3-chloro-4-methoxyphenyl)-2-methoxyphenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[5-(3-chloro-4-methoxyphenyl)-2-methoxyphenyl]methyl}(methyl)amine
• Synonyms: 1-(3'-chloro-4,4'-dimethoxybiphenyl-3-yl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38020426
• LogD (pH = 7.4): 1.7614193
• Log P: 3.4675221
• Molar Refractivity: 82.1734 cm^3
• Polarizability: 33.40746 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.42
• LOG S: -3.24
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5