2-[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]ethan-1-amine

• ChemBase ID: 128914
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: COc1cc(cc(OC)c1OCCc1ccccc1)CCN
• Canonical SMILES: NCCc1cc(OC)c(c(c1)OC)OCCc1ccccc1
• InChI: InChI=1S/C18H23NO3/c1-20-16-12-15(8-10-19)13-17(21-2)18(16)22-11-9-14-6-4-3-5-7-14/h3-7,12-13H,8-11,19H2,1-2H3
• InChIKey: FKXBCTFKCKEDNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-dimethoxy-4-(2-phenylethoxy)phenyl]ethan-1-amine
• IUPAC Traditional name: phenescaline
• Synonyms: Phenescaline

Database IDs

• CAS Number: 207740-42-9
• PubChem SID: 162223216
• PubChem CID: 44567543
• CHEMBL: 465866
• Chemspider ID: 21106364
• Wikipedia Title: Phenescaline

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08103681
• LogD (pH = 7.4): 0.63890386
• Log P: 2.927796
• Molar Refractivity: 88.0436 cm^3
• Polarizability: 34.37788 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true