N-benzyl-N,N-dimethylanilinium chloride

• ChemBase ID: 112197
• Molecular Formular: C15H18ClN
• Molecular Mass: 247.76312
• Monoisotopic Mass: 247.11277726
• SMILES: [Cl-].C[N+](C)(Cc1ccccc1)c1ccccc1
• Canonical SMILES: C[N+](c1ccccc1)(Cc1ccccc1)C.[Cl-]
• InChI: InChI=1S/C15H18N.ClH/c1-16(2,15-11-7-4-8-12-15)13-14-9-5-3-6-10-14;/h3-12H,13H2,1-2H3;1H/q+1;/p-1
• InChIKey: QLRKASHXFNIPLZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-N,N-dimethylanilinium chloride
• IUPAC Traditional name: N-benzyl-N,N-dimethylanilinium chloride
• Synonyms: DIMETHYLBENZYLPHENYLAMMONIUM CHLORIDE

Database IDs

• CAS Number: 3204-68-0
• PubChem SID: 162097441
• PubChem CID: 76668

CALCULATED PROPERTIES

• Acid pKa: 18.710716
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.24257684
• LogD (pH = 7.4): -0.24257684
• Log P: -0.24257684
• Molar Refractivity: 80.2919 cm^3
• Polarizability: 26.970781 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222881

MP Biomedicals Rare Chemical collection