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

• ChemBase ID: 235083
• Molecular Formular: C15H19NO2S
• Molecular Mass: 277.38186
• Monoisotopic Mass: 277.11364985
• SMILES: c1(cscc1)CNCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNCc2cscc2)ccc1OC
• InChI: InChI=1S/C15H19NO2S/c1-17-14-4-3-12(9-15(14)18-2)5-7-16-10-13-6-8-19-11-13/h3-4,6,8-9,11,16H,5,7,10H2,1-2H3
• InChIKey: SHVMXSFFCMBCAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01475537
• PubChem SID: 164290993
• PubChem CID: 4544980

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.16296978
• LogD (pH = 7.4): 0.9327563
• Log P: 3.0098283
• Molar Refractivity: 78.7058 cm^3
• Polarizability: 30.576017 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.911

Product Information

• Purity: 95%