(1-amino-2-phenoxyethyl)benzene hydrochloride

• ChemBase ID: 272162
• Molecular Formular: C14H16ClNO
• Molecular Mass: 249.73594
• Monoisotopic Mass: 249.09204182
• SMILES: C(C(c1ccccc1)N)Oc1ccccc1.Cl
• Canonical SMILES: NC(c1ccccc1)COc1ccccc1.Cl
• InChI: InChI=1S/C14H15NO.ClH/c15-14(12-7-3-1-4-8-12)11-16-13-9-5-2-6-10-13;/h1-10,14H,11,15H2;1H
• InChIKey: RCNZOUMSVNXHLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-amino-2-phenoxyethyl)benzene hydrochloride
• IUPAC Traditional name: (1-amino-2-phenoxyethyl)benzene hydrochloride
• Synonyms: (1-amino-2-phenoxyethyl)benzene hydrochloride

Database IDs

• MDL Number: MFCD17214612
• PubChem SID: 164328072
• PubChem CID: 50988653

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.108162686
• LogD (pH = 7.4): 1.1879836
• Log P: 2.802831
• Molar Refractivity: 64.7538 cm^3
• Polarizability: 25.857021 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.751

Product Information

• Purity: 95%