2-(3,4,5-trimethoxyphenyl)(2,2-2H2)ethan-1-amine

• ChemBase ID: 126124
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: COc1c(cc(cc1OC)CCN)OC
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
• InChIKey: RHCSKNNOAZULRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)(2,2-^2H₂)ethan-1-amine
• IUPAC Traditional name: β-D
• Synonyms: 3,4,5-Trimethoxy-beta-dideuterophenethylamine; 3,4,5-Trimethoxy-1-ethyl-(beta-dideutero)amine; Beta-D

Database IDs

• CAS Number: 1020518-89-1
• PubChem SID: 162220465
• PubChem CID: 44719547
• Chemspider ID: 21106267
• Wikipedia Title: Beta-D

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0942051
• LogD (pH = 7.4): -1.3747406
• Log P: 0.91466165
• Molar Refractivity: 58.676 cm^3
• Polarizability: 23.093344 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true