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

• ChemBase ID: 161810
• Molecular Formular: C16H19NO3
• Molecular Mass: 273.32696
• Monoisotopic Mass: 273.13649347
• SMILES: c1c(cc(c(c1)OC)OCCN)OCc1ccccc1
• Canonical SMILES: NCCOc1cc(OCc2ccccc2)ccc1OC
• InChI: InChI=1S/C16H19NO3/c1-18-15-8-7-14(11-16(15)19-10-9-17)20-12-13-5-3-2-4-6-13/h2-8,11H,9-10,12,17H2,1H3
• InChIKey: DXEHYTPISKQBCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethoxy)-4-(benzyloxy)-1-methoxybenzene
• IUPAC Traditional name: 2-(2-aminoethoxy)-4-(benzyloxy)-1-methoxybenzene
• Synonyms: 2-[2-Methoxy-5-(phenylmethoxy)phenoxy]ethanamine; 2-(5-Benzyloxy-2-methoxyphenoxy)-ethylamine

Database IDs

• CAS Number: 887353-08-4
• PubChem SID: 162255945
• PubChem CID: 4164002

CALCULATED PROPERTIES

• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5338664
• LogD (pH = 7.4): 0.5718234
• Log P: 2.4277213
• Molar Refractivity: 78.01 cm^3
• Polarizability: 30.841793 Å^3

PROPERTIES

Physical Property

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