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

• ChemBase ID: 125969
• Molecular Formular: C13H21NO3
• Molecular Mass: 239.31074
• Monoisotopic Mass: 239.15214354
• SMILES: O(c1c(OC)cc(cc1OCC)CCN)CC
• Canonical SMILES: NCCc1cc(OCC)c(c(c1)OC)OCC
• InChI: InChI=1S/C13H21NO3/c1-4-16-12-9-10(6-7-14)8-11(15-3)13(12)17-5-2/h8-9H,4-7,14H2,1-3H3
• InChIKey: VFOAVFQWZYUFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-diethoxy-5-methoxyphenyl)ethan-1-amine
• IUPAC Traditional name: asymbescaline
• Synonyms: 2-(3,4-Diethoxy-5-methoxyphenyl)ethanamine; Asymbescaline

Database IDs

• CAS Number: 63918-08-1
• PubChem SID: 162220312
• PubChem CID: 45367
• CHEMBL: 124125
• Chemspider ID: 41279
• Wikipedia Title: Asymbescaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3805496
• LogD (pH = 7.4): -0.6605299
• Log P: 1.6282775
• Molar Refractivity: 68.1732 cm^3
• Polarizability: 26.696241 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true