1-(2-bromophenyl)butan-2-amine hydrochloride

• ChemBase ID: 238083
• Molecular Formular: C10H15BrClN
• Molecular Mass: 264.5898
• Monoisotopic Mass: 263.00763917
• SMILES: c1(c(Br)cccc1)CC(N)CC.Cl
• Canonical SMILES: CCC(Cc1ccccc1Br)N.Cl
• InChI: InChI=1S/C10H14BrN.ClH/c1-2-9(12)7-8-5-3-4-6-10(8)11;/h3-6,9H,2,7,12H2,1H3;1H
• InChIKey: ZUJDAHWLRQANFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromophenyl)butan-2-amine hydrochloride
• IUPAC Traditional name: 1-(2-bromophenyl)butan-2-amine hydrochloride
• Synonyms: 1-(2-bromophenyl)butan-2-amine hydrochloride

Database IDs

• MDL Number: MFCD08450562
• PubChem SID: 164293993
• PubChem CID: 71756088

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.07760037
• LogD (pH = 7.4): 0.6445291
• Log P: 3.0955255
• Molar Refractivity: 55.852 cm^3
• Polarizability: 21.836937 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.134

Product Information

• Purity: 95%