2-(3-bromophenyl)-2-(methylamino)ethan-1-ol

• ChemBase ID: 245428
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(cc(Br)ccc1)C(NC)CO
• Canonical SMILES: CNC(c1cccc(c1)Br)CO
• InChI: InChI=1S/C9H12BrNO/c1-11-9(6-12)7-3-2-4-8(10)5-7/h2-5,9,11-12H,6H2,1H3
• InChIKey: IKMBDPPXZXBHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromophenyl)-2-(methylamino)ethan-1-ol
• IUPAC Traditional name: 2-(3-bromophenyl)-2-(methylamino)ethanol
• Synonyms: 2-(3-bromophenyl)-2-(methylamino)ethan-1-ol

Database IDs

• MDL Number: MFCD12781712
• PubChem SID: 164301338
• PubChem CID: 61056326

CALCULATED PROPERTIES

• Acid pKa: 15.011157
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3940632
• LogD (pH = 7.4): 0.03362977
• Log P: 1.6700124
• Molar Refractivity: 52.8913 cm^3
• Polarizability: 20.753386 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.561

Product Information

• Purity: 95%