[(2-bromophenyl)methyl](tert-butyl)amine hydrochloride

• ChemBase ID: 259152
• Molecular Formular: C11H17BrClN
• Molecular Mass: 278.61638
• Monoisotopic Mass: 277.02328923
• SMILES: c1(CNC(C)(C)C)c(Br)cccc1.Cl
• Canonical SMILES: Brc1ccccc1CNC(C)(C)C.Cl
• InChI: InChI=1S/C11H16BrN.ClH/c1-11(2,3)13-8-9-6-4-5-7-10(9)12;/h4-7,13H,8H2,1-3H3;1H
• InChIKey: MTUJVRSMGQWTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-bromophenyl)methyl](tert-butyl)amine hydrochloride
• IUPAC Traditional name: [(2-bromophenyl)methyl](tert-butyl)amine hydrochloride
• Synonyms: [(2-bromophenyl)methyl](tert-butyl)amine hydrochloride

Database IDs

• MDL Number: MFCD11857961
• PubChem SID: 164315062
• PubChem CID: 42940944

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.38821995
• LogD (pH = 7.4): 1.9499207
• Log P: 3.354307
• Molar Refractivity: 60.7344 cm^3
• Polarizability: 23.738773 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260 - 262°C
• Hydrophobicity(logP): 3.61

Product Information

• Purity: 95%