4-bromo-2-[(ethylamino)methyl]phenol

• ChemBase ID: 284983
• Molecular Formular: C9H12BrNO
• Molecular Mass: 230.10168
• Monoisotopic Mass: 229.01022601
• SMILES: c1(c(ccc(c1)Br)O)CNCC
• Canonical SMILES: CCNCc1cc(Br)ccc1O
• InChI: InChI=1S/C9H12BrNO/c1-2-11-6-7-5-8(10)3-4-9(7)12/h3-5,11-12H,2,6H2,1H3
• InChIKey: IHDCKEKALDGXGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[(ethylamino)methyl]phenol
• IUPAC Traditional name: 4-bromo-2-[(ethylamino)methyl]phenol
• Synonyms: 4-bromo-2-[(ethylamino)methyl]phenol

Database IDs

• MDL Number: MFCD11940289
• PubChem SID: 180670514
• PubChem CID: 22622505

CALCULATED PROPERTIES

• Acid pKa: 7.6389413
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6018774
• LogD (pH = 7.4): 0.7964675
• Log P: 1.2009038
• Molar Refractivity: 53.6583 cm^3
• Polarizability: 20.739355 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%