2-(1-phenylethoxy)aniline hydrochloride

• ChemBase ID: 275529
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: O(c1c(N)cccc1)C(c1ccccc1)C.Cl
• Canonical SMILES: CC(c1ccccc1)Oc1ccccc1N.Cl
• InChI: InChI=1S/C14H15NO.ClH/c1-11(12-7-3-2-4-8-12)16-14-10-6-5-9-13(14)15;/h2-11H,15H2,1H3;1H
• InChIKey: TTXWKCCLQZXOTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-phenylethoxy)aniline hydrochloride
• IUPAC Traditional name: 2-(1-phenylethoxy)aniline hydrochloride
• Synonyms: 2-(1-phenylethoxy)aniline hydrochloride

Database IDs

• MDL Number: MFCD18917380
• PubChem SID: 164331439
• PubChem CID: 54593715

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0969155
• LogD (pH = 7.4): 3.1272953
• Log P: 3.1276968
• Molar Refractivity: 66.253 cm^3
• Polarizability: 25.453022 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%