[2-(4-methoxyphenyl)ethyl]({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase ID: 13141
• Molecular Formular: C17H21NOS
• Molecular Mass: 287.41974
• Monoisotopic Mass: 287.1343853
• SMILES: c1(ccc(cc1)CCNCc1ccc(cc1)SC)OC
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccc(cc1)SC
• InChI: InChI=1S/C17H21NOS/c1-19-16-7-3-14(4-8-16)11-12-18-13-15-5-9-17(20-2)10-6-15/h3-10,18H,11-13H2,1-2H3
• InChIKey: OTIYKYJQMIKBKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)ethyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC Traditional name: [2-(4-methoxyphenyl)ethyl]({[4-(methylsulfanyl)phenyl]methyl})amine
• Synonyms: [2-(4-Methoxy-phenyl)-ethyl]-(4-methylsulfanyl-benzyl)-amine; 2-(4-methoxyphenyl)-N-[4-(methylthio)benzyl]ethanamine

Database IDs

• CAS Number: 331970-71-9
• MDL Number: MFCD01135448
• PubChem SID: 160976448
• PubChem CID: 1615655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8109625
• LogD (pH = 7.4): 1.6857976
• Log P: 4.015275
• Molar Refractivity: 87.8957 cm^3
• Polarizability: 34.339436 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false