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

• ChemBase ID: 127904
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: O(c1ccc(c(OC)c1OC)CCN)C
• Canonical SMILES: NCCc1ccc(c(c1OC)OC)OC
• InChI: InChI=1S/C11H17NO3/c1-13-9-5-4-8(6-7-12)10(14-2)11(9)15-3/h4-5H,6-7,12H2,1-3H3
• InChIKey: PVLFQRLVSMMSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: isomescaline
• Synonyms: 2-(2,3,4-trimethoxyphenyl)ethan-1-amine; 2,3,4-Trimethoxyphenethylamine; 2,3,4-Trimethoxy-1-ethaneamine; Isomescaline

Database IDs

• CAS Number: 3937-16-4
• MDL Number: MFCD06212743
• PubChem SID: 162222221
• PubChem CID: 414332
• CHEMBL: 280797
• Chemspider ID: 366878
• Wikipedia Title: Isomescaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.091156
• LogD (pH = 7.4): -1.3310544
• Log P: 0.91466165
• Molar Refractivity: 58.676 cm^3
• Polarizability: 23.016941 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.733

Product Information

• Purity: 95%