4-[(2-phenylethyl)amino]phenol hydrobromide

• ChemBase ID: 277367
• Molecular Formular: C14H16BrNO
• Molecular Mass: 294.18694
• Monoisotopic Mass: 293.04152614
• SMILES: N(c1ccc(cc1)O)CCc1ccccc1.Br
• Canonical SMILES: Oc1ccc(cc1)NCCc1ccccc1.Br
• InChI: InChI=1S/C14H15NO.BrH/c16-14-8-6-13(7-9-14)15-11-10-12-4-2-1-3-5-12;/h1-9,15-16H,10-11H2;1H
• InChIKey: DMTLBBSBNZOOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-phenylethyl)amino]phenol hydrobromide
• IUPAC Traditional name: 4-[(2-phenylethyl)amino]phenol hydrobromide
• Synonyms: 4-[(2-phenylethyl)amino]phenol hydrobromide

Database IDs

• MDL Number: MFCD19982367
• PubChem SID: 164333277
• PubChem CID: 53534830

CALCULATED PROPERTIES

• Acid pKa: 10.354732
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3421073
• LogD (pH = 7.4): 3.1240098
• Log P: 3.155593
• Molar Refractivity: 67.6003 cm^3
• Polarizability: 25.301062 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 3.071

Product Information

• Purity: 95%