1-(2-aminoethoxy)-2-(2H3)methoxybenzene

• ChemBase ID: 160070
• Molecular Formular: C9H13NO2
• Molecular Mass: 167.20502
• Monoisotopic Mass: 167.09462866
• SMILES: c1cccc(c1OCCN)OC
• Canonical SMILES: NCCOc1ccccc1OC
• InChI: InChI=1S/C9H13NO2/c1-11-8-4-2-3-5-9(8)12-7-6-10/h2-5H,6-7,10H2,1H3
• InChIKey: CKJRKLKVCHMWLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethoxy)-2-(^2H₃)methoxybenzene
• IUPAC Traditional name: 1-(2-aminoethoxy)-2-(^2H₃)methoxybenzene
• Synonyms: 2-(3-Methoxyphenoxy)ethanamine-d3; 2-(2-Aminoethoxy)anisole-d3

Database IDs

• CAS Number: 1189881-28-4
• PubChem SID: 162254205
• PubChem CID: 46780264

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1006682
• LogD (pH = 7.4): -0.99497885
• Log P: 0.8609195
• Molar Refractivity: 46.9342 cm^3
• Polarizability: 18.73203 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light-Yellow Oil