2-(5-bromo-2-methoxyphenyl)ethan-1-amine hydrochloride

• ChemBase ID: 283123
• Molecular Formular: C9H13BrClNO
• Molecular Mass: 266.56262
• Monoisotopic Mass: 264.98690372
• SMILES: c1(c(ccc(c1)Br)OC)CCN.Cl
• Canonical SMILES: COc1ccc(cc1CCN)Br.Cl
• InChI: InChI=1S/C9H12BrNO.ClH/c1-12-9-3-2-8(10)6-7(9)4-5-11;/h2-3,6H,4-5,11H2,1H3;1H
• InChIKey: JBUWGKPQQYRYCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-methoxyphenyl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 2-(5-bromo-2-methoxyphenyl)ethanamine hydrochloride
• Synonyms: 2-(5-bromo-2-methoxyphenyl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD07021251
• PubChem SID: 180668654
• PubChem CID: 54595622

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0051312
• LogD (pH = 7.4): -0.22130144
• Log P: 1.9987568
• Molar Refractivity: 53.3724 cm^3
• Polarizability: 20.737993 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 2.355

Product Information

• Purity: 95%