4-(2-phenoxyethoxy)aniline

• ChemBase ID: 16174
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: c1(N)ccc(cc1)OCCOc1ccccc1
• Canonical SMILES: Nc1ccc(cc1)OCCOc1ccccc1
• InChI: InChI=1S/C14H15NO2/c15-12-6-8-14(9-7-12)17-11-10-16-13-4-2-1-3-5-13/h1-9H,10-11,15H2
• InChIKey: AEUZGHQIEXOKBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-phenoxyethoxy)aniline
• IUPAC Traditional name: 4-(2-phenoxyethoxy)aniline
• Synonyms: 4-(2-Phenoxyethoxy)aniline

Database IDs

• CAS Number: 35965-96-9
• MDL Number: MFCD00025327
• PubChem SID: 160979481
• PubChem CID: 4177311

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5315988
• LogD (pH = 7.4): 2.629297
• Log P: 2.6306982
• Molar Refractivity: 67.7738 cm^3
• Polarizability: 26.104664 Å^3
• Polar Surface Area: 44.48 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false