2-(3-ethoxy-4,5-dimethoxyphenyl)ethan-1-amine

• ChemBase ID: 128287
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: COc1c(cc(cc1OCC)CCN)OC
• Canonical SMILES: NCCc1cc(OCC)c(c(c1)OC)OC
• InChI: InChI=1S/C12H19NO3/c1-4-16-11-8-9(5-6-13)7-10(14-2)12(11)15-3/h7-8H,4-6,13H2,1-3H3
• InChIKey: HNBAVLIQFTYMAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-ethoxy-4,5-dimethoxyphenyl)ethan-1-amine
• IUPAC Traditional name: metaescaline
• Synonyms: Metaescaline

Database IDs

• CAS Number: 90132-31-3
• PubChem SID: 162222595
• PubChem CID: 44350068
• CHEMBL: 126963
• Chemspider ID: 21106344
• Wikipedia Title: Metaescaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7373855
• LogD (pH = 7.4): -1.0177577
• Log P: 1.2714696
• Molar Refractivity: 63.4246 cm^3
• Polarizability: 24.855715 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true