1-[4-(benzyloxy)-3,5-dimethoxyphenyl]propan-2-amine

• ChemBase ID: 125407
• Molecular Formular: C18H23NO3
• Molecular Mass: 301.38012
• Monoisotopic Mass: 301.1677936
• SMILES: CC(N)Cc1cc(OC)c(OCc2ccccc2)c(c1)OC
• Canonical SMILES: COc1cc(CC(N)C)cc(c1OCc1ccccc1)OC
• InChI: InChI=1S/C18H23NO3/c1-13(19)9-15-10-16(20-2)18(17(11-15)21-3)22-12-14-7-5-4-6-8-14/h4-8,10-11,13H,9,12,19H2,1-3H3
• InChIKey: IQKPLBJGFPDASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(benzyloxy)-3,5-dimethoxyphenyl]propan-2-amine
• IUPAC Traditional name: 3C-BZ
• Synonyms: 4-Benzyloxy-3,5-methoxy-amphetamine; 3C-BZ

Database IDs

• CAS Number: 147947-26-0
• PubChem SID: 162219757
• PubChem CID: 44350160
• CHEMBL: 127871
• Chemspider ID: 21106236
• Wikipedia Title: 3C-BZ

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.037296027
• LogD (pH = 7.4): 0.5941235
• Log P: 3.0557098
• Molar Refractivity: 87.7074 cm^3
• Polarizability: 34.45176 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true