ethyl({[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl})amine

• ChemBase ID: 248156
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: s1c(ccc1)COc1c(cc(cc1)CNCC)OC
• Canonical SMILES: CCNCc1ccc(c(c1)OC)OCc1cccs1
• InChI: InChI=1S/C15H19NO2S/c1-3-16-10-12-6-7-14(15(9-12)17-2)18-11-13-5-4-8-19-13/h4-9,16H,3,10-11H2,1-2H3
• InChIKey: JFNCOWKYYLAPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl})amine
• IUPAC Traditional name: ethyl({[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl})amine
• Synonyms: N-[3-methoxy-4-(thien-2-ylmethoxy)benzyl]ethanamine

Database IDs

• MDL Number: MFCD04604952
• PubChem SID: 164304066
• PubChem CID: 2562097

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.035614394
• LogD (pH = 7.4): 1.1206231
• Log P: 3.2104146
• Molar Refractivity: 78.4835 cm^3
• Polarizability: 30.652481 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.111

Product Information

• Purity: 95%