4-[2-(2H3)methoxyethyl]aniline

• ChemBase ID: 172755
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1c(ccc(c1)CCOC)N
• Canonical SMILES: COCCc1ccc(cc1)N
• InChI: InChI=1S/C9H13NO/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5H,6-7,10H2,1H3
• InChIKey: LGBFKALRQPQBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(^2H₃)methoxyethyl]aniline
• IUPAC Traditional name: 4-[2-(^2H₃)methoxyethyl]aniline
• Synonyms: 4-(2-Methoxyethyl-d3)benzenamine; p-2-(Methoxy-d3)ethylaniline; 1-(Methoxy-d3)-2-(4-aminophenyl)ethane; 4-(2-Methoxyethyl-d3)phenylamine; p-(2-Methoxyethyl-d3)aniline; 4-(2-Methoxyethyl)aniline-d3

Database IDs

• PubChem SID: 164228665
• PubChem CID: 71750009

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2506636
• LogD (pH = 7.4): 1.3079753
• Log P: 1.3087578
• Molar Refractivity: 47.0805 cm^3
• Polarizability: 17.609797 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M227202

Used in the synthesis of selective β-adrenergic blocker labelled Metoprolol.

REFERENCES

• Su, W., et al.: J. Chem. Res., 6, 414 (2004)