N,N-dimethyl-1-phenylmethanamine oxide

• ChemBase ID: 112193
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: C[N+](C)([O-])Cc1ccccc1
• Canonical SMILES: [O-][N+](Cc1ccccc1)(C)C
• InChI: InChI=1S/C9H13NO/c1-10(2,11)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: UJZXIGKNPLTUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-1-phenylmethanamine oxide
• IUPAC Traditional name: N,N-dimethylbenzylamine oxide
• Synonyms: BENZYLDIMETHYLAMINE-N-OXIDE, 50% SOLUTION

Database IDs

• CAS Number: 5400-82-8
• PubChem SID: 162097491
• PubChem CID: 79395

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.78991276
• LogD (pH = 7.4): 0.79026294
• Log P: 0.7902674
• Molar Refractivity: 46.6456 cm^3
• Polarizability: 17.507498 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222870

MP Biomedicals Rare Chemical collection