2-(3,4,5-triethoxyphenyl)ethan-1-amine

• ChemBase ID: 130036
• Molecular Formular: C14H23NO3
• Molecular Mass: 253.33732
• Monoisotopic Mass: 253.1677936
• SMILES: CCOc1c(cc(cc1OCC)CCN)OCC
• Canonical SMILES: NCCc1cc(OCC)c(c(c1)OCC)OCC
• InChI: InChI=1S/C14H23NO3/c1-4-16-12-9-11(7-8-15)10-13(17-5-2)14(12)18-6-3/h9-10H,4-8,15H2,1-3H3
• InChIKey: ZIZQSXJSBRQJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-triethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: trisescaline
• Synonyms: 3,4,5-triethoxyphenethylamine; Trisescaline

Database IDs

• CAS Number: 90109-63-0
• PubChem SID: 162224321
• PubChem CID: 44375115
• CHEMBL: 355146
• Chemspider ID: 21106399
• Wikipedia Title: Trisescaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0237299
• LogD (pH = 7.4): -0.30354694
• Log P: 1.9850855
• Molar Refractivity: 72.9218 cm^3
• Polarizability: 28.537497 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true