3-(2-phenoxyethoxy)aniline

• ChemBase ID: 307782
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1c(N)cccc1OCCOc1ccccc1
• Canonical SMILES: Nc1cccc(c1)OCCOc1ccccc1
• InChI: InChI=1S/C14H15NO2/c15-12-5-4-8-14(11-12)17-10-9-16-13-6-2-1-3-7-13/h1-8,11H,9-10,15H2
• InChIKey: CNHROMZTZVDFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: 3-(2-phenoxyethoxy)aniline
• Synonyms: 3-(2-phenoxyethoxy)aniline

Database IDs

• CAS Number: 79808-16-5
• MDL Number: MFCD00025238

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6210947
• LogD (pH = 7.4): 2.630576
• Log P: 2.6306982
• Molar Refractivity: 67.7738 cm^3
• Polarizability: 26.105871 Å^3
• Polar Surface Area: 44.48 Å^2