2-{3,5-dimethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}ethan-1-amine

• ChemBase ID: 128300
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: CC(=C)COc1c(cc(cc1OC)CCN)OC
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)OCC(=C)C
• InChI: InChI=1S/C14H21NO3/c1-10(2)9-18-14-12(16-3)7-11(5-6-15)8-13(14)17-4/h7-8H,1,5-6,9,15H2,2-4H3
• InChIKey: FOXJFBFFGULACD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3,5-dimethoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}ethan-1-amine
• IUPAC Traditional name: methallylescaline
• Synonyms: Methallylescaline

Database IDs

• CAS Number: 207740-41-8
• PubChem SID: 162222608
• PubChem CID: 44350127
• CHEMBL: 126803
• Chemspider ID: 21106346
• Wikipedia Title: Methallylescaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1195222
• LogD (pH = 7.4): -0.3990517
• Log P: 1.8892728
• Molar Refractivity: 72.1207 cm^3
• Polarizability: 28.29661 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true