benzyl[2-(2-methoxyphenoxy)ethyl]amine

• ChemBase ID: 173104
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1cccc(c1OC)OCCNCc1ccccc1
• Canonical SMILES: COc1ccccc1OCCNCc1ccccc1
• InChI: InChI=1S/C16H19NO2/c1-18-15-9-5-6-10-16(15)19-12-11-17-13-14-7-3-2-4-8-14/h2-10,17H,11-13H2,1H3
• InChIKey: SZDYRZVWNVIYGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(2-methoxyphenoxy)ethyl]amine
• IUPAC Traditional name: benzyl[2-(2-methoxyphenoxy)ethyl]amine
• Synonyms: N-Benzyl-2-(2-methoxyphenoxy)ethylamine; N-[2-(o-Methoxyphenoxy)ethyl]benzylamine; N-[2-(2-Methoxyphenoxy)ethyl]benzenemethanamine; N-[2-(2-Methoxyphenoxy)ethyl]benzylamine

Database IDs

• CAS Number: 3246-03-5
• PubChem SID: 164229014
• PubChem CID: 11821241

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09486163
• LogD (pH = 7.4): 1.2246071
• Log P: 3.017973
• Molar Refractivity: 76.3214 cm^3
• Polarizability: 30.188824 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Syrup

DETAILS

Toronto Research Chemicals - M265670

Intermediate in the preparation of Carvedilol derivatives.

REFERENCES

• Mewshaw, R., et al.: J. Med. Chem., 47, 3823 (2004)