2-(3,5-diethoxy-4-methoxyphenyl)ethan-1-amine

• ChemBase ID: 129677
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: COc1c(cc(cc1OCC)CCN)OCC
• Canonical SMILES: NCCc1cc(OCC)c(c(c1)OCC)OC
• InChI: InChI=1S/C13H21NO3/c1-4-16-11-8-10(6-7-14)9-12(17-5-2)13(11)15-3/h8-9H,4-7,14H2,1-3H3
• InChIKey: ROKMKYBLAPLLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-diethoxy-4-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: symbescaline
• Synonyms: Symbescaline

Database IDs

• CAS Number: 90109-61-8
• PubChem SID: 162223966
• PubChem CID: 44374890
• CHEMBL: 159684
• Chemspider ID: 21106384
• Wikipedia Title: Symbescaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3805659
• LogD (pH = 7.4): -0.6607746
• Log P: 1.6282775
• Molar Refractivity: 68.1732 cm^3
• Polarizability: 26.696232 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true