(2,2-diethoxyethyl)(thiophen-2-ylmethyl)amine

• ChemBase ID: 85470
• Molecular Formular: C11H19NO2S
• Molecular Mass: 229.33906
• Monoisotopic Mass: 229.11364985
• SMILES: s1c(ccc1)CNCC(OCC)OCC
• Canonical SMILES: CCOC(OCC)CNCc1cccs1
• InChI: InChI=1S/C11H19NO2S/c1-3-13-11(14-4-2)9-12-8-10-6-5-7-15-10/h5-7,11-12H,3-4,8-9H2,1-2H3
• InChIKey: YRCGLUZNPJCFOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,2-diethoxyethyl)(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: (2,2-diethoxyethyl)(thiophen-2-ylmethyl)amine
• Synonyms: N-(2,2-diethoxyethyl)-N-(2-thienylmethyl)amine

Database IDs

• CAS Number: 113825-05-1
• MDL Number: MFCD00173734
• PubChem SID: 162072586
• PubChem CID: 2795396

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0598883
• LogD (pH = 7.4): 1.673806
• Log P: 2.390019
• Molar Refractivity: 62.5177 cm^3
• Polarizability: 24.78311 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%