2-(3,4-dimethylphenyl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide

• ChemBase ID: 229550
• Molecular Formular: C16H17BrN2
• Molecular Mass: 317.22358
• Monoisotopic Mass: 316.05751055
• SMILES: N1(C(=N)c2c(C1)cccc2)c1cc(c(cc1)C)C.Br
• Canonical SMILES: Cc1ccc(cc1C)N1Cc2c(C1=N)cccc2.Br
• InChI: InChI=1S/C16H16N2.BrH/c1-11-7-8-14(9-12(11)2)18-10-13-5-3-4-6-15(13)16(18)17;/h3-9,17H,10H2,1-2H3;1H
• InChIKey: BDDUILMHSVNKNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethylphenyl)-2,3-dihydro-1H-isoindol-1-imine hydrobromide
• IUPAC Traditional name: 2-(3,4-dimethylphenyl)-3H-isoindol-1-imine hydrobromide
• Synonyms: 2-(3,4-dimethylphenyl)isoindolin-1-imine hydrobromide

Database IDs

• MDL Number: MFCD08445309
• PubChem SID: 164285460
• PubChem CID: 20847967

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.380431
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1144524
• LogD (pH = 7.4): 3.6345754
• Log P: 4.026795
• Molar Refractivity: 86.9353 cm^3
• Polarizability: 28.293812 Å^3
• Polar Surface Area: 27.09 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.79

Product Information

• Purity: 95%
• Salt Data: HBr