[2-(3,4-dimethoxyphenyl)ethyl](thiophen-2-ylmethyl)amine

• ChemBase ID: 13537
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: c1c(c(cc(c1)CCNCc1sccc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2cccs2)ccc1OC
• InChI: InChI=1S/C15H19NO2S/c1-17-14-6-5-12(10-15(14)18-2)7-8-16-11-13-4-3-9-19-13/h3-6,9-10,16H,7-8,11H2,1-2H3
• InChIKey: DLTWANYLDILFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl](thiophen-2-ylmethyl)amine
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl](thiophen-2-ylmethyl)amine
• Synonyms: [2-(3,4-Dimethoxy-phenyl)-ethyl]-thiophen-2-yl-methyl-amine

Database IDs

• CAS Number: 502935-35-5
• MDL Number: MFCD03856633
• PubChem SID: 160976844
• PubChem CID: 1814829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.013173824
• LogD (pH = 7.4): 1.1639358
• Log P: 3.1422677
• Molar Refractivity: 78.4899 cm^3
• Polarizability: 30.57865 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false