{2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}(methyl)amine hydrochloride

• ChemBase ID: 161793
• Molecular Formular: C17H22ClNO2
• Molecular Mass: 307.81508
• Monoisotopic Mass: 307.13390663
• SMILES: c1(c(ccc(c1)CCNC)OCc1ccccc1)OC.Cl
• Canonical SMILES: CNCCc1ccc(c(c1)OC)OCc1ccccc1.Cl
• InChI: InChI=1S/C17H21NO2.ClH/c1-18-11-10-14-8-9-16(17(12-14)19-2)20-13-15-6-4-3-5-7-15;/h3-9,12,18H,10-11,13H2,1-2H3;1H
• InChIKey: IAPWNUJVKOZLNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}(methyl)amine hydrochloride
• IUPAC Traditional name: {2-[4-(benzyloxy)-3-methoxyphenyl]ethyl}(methyl)amine hydrochloride
• Synonyms: 3-Methoxy-N-methyl-4-(phenylmethoxy)benzeneethanamine Hydrochloride; N-Methy-4-benzyloxy-3-methoxyphenethylamine Hydrochloride; 4-Benzyloxy-3-methoxy-N-methylphenethylamine Hydrochloride

Database IDs

• CAS Number: 35266-64-9
• PubChem SID: 162255928
• PubChem CID: 24213165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.0074014734
• LogD (pH = 7.4): 0.6633823
• Log P: 3.2293863
• Molar Refractivity: 81.6 cm^3
• Polarizability: 31.950735 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Ethyl Acetate; Methanol
• Apperance: Pale Yellow Semi-Solid

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B286385

A phenethylamine precursor.

REFERENCES

• Lundstrom, J., et al.: Acta Chem. Scand., 25, 3489 (1971)