2-(2-bromophenyl)propan-2-amine hydrochloride

• ChemBase ID: 90673
• Molecular Formular: C9H13BrClN
• Molecular Mass: 250.56322
• Monoisotopic Mass: 248.9919891
• SMILES: Brc1c(cccc1)C(N)(C)C.Cl
• Canonical SMILES: Brc1ccccc1C(N)(C)C.Cl
• InChI: InChI=1S/C9H12BrN.ClH/c1-9(2,11)7-5-3-4-6-8(7)10;/h3-6H,11H2,1-2H3;1H
• InChIKey: WXLLAWSXTDDVML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromophenyl)propan-2-amine hydrochloride
• IUPAC Traditional name: 2-(2-bromophenyl)propan-2-amine hydrochloride
• Synonyms: 2-(2-Bromophenyl)propan-2-amine hydrochloride; 2-Bromo-alpha,alpha-dimethylbenzylamine hydrochloride

Database IDs

• CAS Number: 1087723-47-4
• PubChem SID: 162077436
• PubChem CID: 53256951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4423177
• LogD (pH = 7.4): 0.2993908
• Log P: 2.5649185
• Molar Refractivity: 51.2112 cm^3
• Polarizability: 20.077837 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Light Sensitive