1-(2-aminoethoxy)-4-(benzyloxy)-2-methoxybenzene

• ChemBase ID: 161809
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1ccc(cc1)COc1ccc(c(c1)OC)OCCN
• Canonical SMILES: NCCOc1ccc(cc1OC)OCc1ccccc1
• InChI: InChI=1S/C16H19NO3/c1-18-16-11-14(7-8-15(16)19-10-9-17)20-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12,17H2,1H3
• InChIKey: UOVGPUPLVRRSQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-4-(benzyloxy)-2-methoxybenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-4-(benzyloxy)-2-methoxybenzene
• Synonyms: 2-[2-Methoxy-4-(phenylmethoxy)phenoxy]ethanamine; 2-(4-Benzyloxy-2-methoxyphenoxy)ethylamine

Database IDs

• CAS Number: 887353-05-1
• PubChem SID: 162255944
• PubChem CID: 4280482

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.53386647
• LogD (pH = 7.4): 0.571823
• Log P: 2.4277213
• Molar Refractivity: 78.01 cm^3
• Polarizability: 30.841797 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichlormethane; Methanol
• Apperance: Slightly Brown Solid
• Melting Point: 55-57°C