(3-bromo-3-phenylprop-2-en-1-yl)dimethylamine hydrobromide

• ChemBase ID: 83488
• Molecular Formular: C11H15Br2N
• Molecular Mass: 321.0515
• Monoisotopic Mass: 318.95712349
• SMILES: Br/C(=C\CN(C)C)/c1ccccc1.Br
• Canonical SMILES: CN(C/C=C(/c1ccccc1)\Br)C.Br
• InChI: InChI=1S/C11H14BrN.BrH/c1-13(2)9-8-11(12)10-6-4-3-5-7-10;/h3-8H,9H2,1-2H3;1H
• InChIKey: HCZGQWKOZWWBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-bromo-3-phenylprop-2-en-1-yl)dimethylamine hydrobromide
• IUPAC Traditional name: (3-bromo-3-phenylprop-2-en-1-yl)dimethylamine hydrobromide
• Synonyms: N-(3-bromo-3-phenylallyl)-N,N-dimethylamine hydrobromide

Database IDs

• MDL Number: MFCD00100912
• PubChem SID: 162070606
• PubChem CID: 5709214

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3469495
• LogD (pH = 7.4): 2.7016098
• Log P: 2.8433292
• Molar Refractivity: 62.4535 cm^3
• Polarizability: 23.483671 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true