[(4-methoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase ID: 310815
• Molecular Formular: C16H19NOS
• Molecular Mass: 273.39316
• Monoisotopic Mass: 273.11873523
• SMILES: N(Cc1ccc(SC)cc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNCc1ccc(cc1)SC
• InChI: InChI=1S/C16H19NOS/c1-18-15-7-3-13(4-8-15)11-17-12-14-5-9-16(19-2)10-6-14/h3-10,17H,11-12H2,1-2H3
• InChIKey: JJULWJLJSJYAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC Traditional name: [(4-methoxyphenyl)methyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• Synonyms: (4-methoxybenzyl)[4-(methylthio)benzyl]amine

Database IDs

• CAS Number: 355381-56-5
• MDL Number: MFCD01135192

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6958844
• LogD (pH = 7.4): 2.178428
• Log P: 3.7266135
• Molar Refractivity: 83.1407 cm^3
• Polarizability: 32.570606 Å^3
• Polar Surface Area: 21.26 Å^2