2-benzyl-2,3-dihydro-1H-isoindol-1-imine hydrobromide

• ChemBase ID: 229551
• Molecular Formular: C15H15BrN2
• Molecular Mass: 303.197
• Monoisotopic Mass: 302.04186049
• SMILES: N1(C(=N)c2c(C1)cccc2)Cc1ccccc1.Br
• Canonical SMILES: N=C1N(Cc2ccccc2)Cc2c1cccc2.Br
• InChI: InChI=1S/C15H14N2.BrH/c16-15-14-9-5-4-8-13(14)11-17(15)10-12-6-2-1-3-7-12;/h1-9,16H,10-11H2;1H
• InChIKey: YPBGBOXSZOWEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2,3-dihydro-1H-isoindol-1-imine hydrobromide
• IUPAC Traditional name: 2-benzyl-3H-isoindol-1-imine hydrobromide
• Synonyms: 2-benzylisoindolin-1-imine hydrobromide

Database IDs

• MDL Number: MFCD00702986
• PubChem SID: 164285461
• PubChem CID: 20847968

CALCULATED PROPERTIES

• Acid pKa: 14.747651
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.505712
• LogD (pH = 7.4): 1.0038515
• Log P: 2.9090002
• Molar Refractivity: 80.967 cm^3
• Polarizability: 26.607853 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Salt Data: HBr