1-(3-bromo-4-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 257287
• Molecular Formular: C9H13BrClNO
• Molecular Mass: 266.56262
• Monoisotopic Mass: 264.98690372
• SMILES: c1(cc(ccc1OC)C(N)C)Br.Cl
• Canonical SMILES: COc1ccc(cc1Br)C(N)C.Cl
• InChI: InChI=1S/C9H12BrNO.ClH/c1-6(11)7-3-4-9(12-2)8(10)5-7;/h3-6H,11H2,1-2H3;1H
• InChIKey: HWDQDOJCFVFAQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-bromo-4-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-bromo-4-methoxyphenyl)ethanamine hydrochloride
• Synonyms: 1-(3-bromo-4-methoxyphenyl)ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11099650
• PubChem SID: 164313197
• PubChem CID: 43810696

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8730733
• LogD (pH = 7.4): -0.042648207
• Log P: 2.1266706
• Molar Refractivity: 53.0362 cm^3
• Polarizability: 20.812988 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.095

Product Information

• Purity: 95%