3-(2-phenylethoxy)aniline hydrochloride

• ChemBase ID: 16168
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: c1c(N)cccc1OCCc1ccccc1.Cl
• Canonical SMILES: Nc1cccc(c1)OCCc1ccccc1.Cl
• InChI: InChI=1S/C14H15NO.ClH/c15-13-7-4-8-14(11-13)16-10-9-12-5-2-1-3-6-12;/h1-8,11H,9-10,15H2;1H
• InChIKey: NSMNJRBKWVFPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethoxy)aniline hydrochloride
• IUPAC Traditional name: 3-(2-phenylethoxy)aniline hydrochloride
• Synonyms: 3-(Phenethyloxy)aniline hydrochloride

Database IDs

• CAS Number: 17399-24-5
• MDL Number: MFCD08559392
• PubChem SID: 160979475
• PubChem CID: 16641279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9859946
• LogD (pH = 7.4): 2.9996066
• Log P: 2.9997828
• Molar Refractivity: 66.5892 cm^3
• Polarizability: 25.37681 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false