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

• ChemBase ID: 249380
• Molecular Formular: C16H21NO2S
• Molecular Mass: 291.40844
• Monoisotopic Mass: 291.12929992
• SMILES: s1c(ccc1)COc1c(cc(cc1)CNCC)OCC
• Canonical SMILES: CCNCc1ccc(c(c1)OCC)OCc1cccs1
• InChI: InChI=1S/C16H21NO2S/c1-3-17-11-13-7-8-15(16(10-13)18-4-2)19-12-14-6-5-9-20-14/h5-10,17H,3-4,11-12H2,1-2H3
• InChIKey: NQKVBANGTFUXBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04574205
• PubChem SID: 164305290
• PubChem CID: 4715979

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39265293
• LogD (pH = 7.4): 1.4789126
• Log P: 3.5672226
• Molar Refractivity: 83.2321 cm^3
• Polarizability: 32.49447 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 3.64

Product Information

• Purity: 95%