3-(2-amino-2-phenylethyl)phenol hydrobromide

• ChemBase ID: 239298
• Molecular Formular: C14H16BrNO
• Molecular Mass: 294.18694
• Monoisotopic Mass: 293.04152614
• SMILES: C(Cc1cc(O)ccc1)(c1ccccc1)N.Br
• Canonical SMILES: Oc1cccc(c1)CC(c1ccccc1)N.Br
• InChI: InChI=1S/C14H15NO.BrH/c15-14(12-6-2-1-3-7-12)10-11-5-4-8-13(16)9-11;/h1-9,14,16H,10,15H2;1H
• InChIKey: HAAUGZFVQSCZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-2-phenylethyl)phenol hydrobromide
• IUPAC Traditional name: 3-(2-amino-2-phenylethyl)phenol hydrobromide
• Synonyms: 3-(2-amino-2-phenylethyl)phenol hydrobromide

Database IDs

• MDL Number: MFCD22378717
• PubChem SID: 164295208
• PubChem CID: 71756380

CALCULATED PROPERTIES

• Acid pKa: 10.226468
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.13298403
• LogD (pH = 7.4): 0.67941976
• Log P: 2.446598
• Molar Refractivity: 65.5501 cm^3
• Polarizability: 25.69929 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%