2-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-amine hydrochloride

• ChemBase ID: 172908
• Molecular Formular: C16H20ClNO2
• Molecular Mass: 293.7885
• Monoisotopic Mass: 293.11825657
• SMILES: c1c(c(ccc1CCN)OCc1ccccc1)OC.Cl
• Canonical SMILES: NCCc1ccc(c(c1)OC)OCc1ccccc1.Cl
• InChI: InChI=1S/C16H19NO2.ClH/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14;/h2-8,11H,9-10,12,17H2,1H3;1H
• InChIKey: OPGMJXDCEQHKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)-3-methoxyphenyl]ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-[4-(benzyloxy)-3-methoxyphenyl]ethanamine hydrochloride
• Synonyms: 3-Methoxy-4-(phenylmethoxy)benzeneethanamine Hydrochloride; 4-(Benzyloxy)-3-methoxyphenethylamine Hydrochloride; 2-(4-Benzyloxy-3-methoxyphenyl)ethylamine Hydrochloride; β-(4-Benzyloxy-3-methoxyphenyl)ethylamine Hydrochloride; 3-Methoxy-4-(benzyloxy)phenethylamine Hydrochloride

Database IDs

• CAS Number: 1860-57-7
• PubChem SID: 164228818
• PubChem CID: 200381

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2131901
• LogD (pH = 7.4): 0.49010992
• Log P: 2.796806
• Molar Refractivity: 76.8254 cm^3
• Polarizability: 30.10507 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Beige Solid
• Melting Point: 175-177°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M261250

A phenylethylamine derivative with radioprotective and pharmacological properties.

REFERENCES

• Kroncke, K., et al.: Biol. Chem., 376, 327 (1995)
• Reif, A., et al.: J. Biol. Chem., 274, 2492 (1995)
• Alderton, W., et al.: Biochem. J., 357, 593 (1995)