(2-methyl-2-nitrosopropyl)benzene

• ChemBase ID: 175501
• Molecular Formular: C10H13NO
• Molecular Mass: 163.21632
• Monoisotopic Mass: 163.09971404
• SMILES: c1cccc(c1)CC(C)(C)N=O
• Canonical SMILES: O=NC(Cc1ccccc1)(C)C
• InChI: InChI=1S/C10H13NO/c1-10(2,11-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
• InChIKey: XXPQZJCYUTVUCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methyl-2-nitrosopropyl)benzene
• IUPAC Traditional name: (2-methyl-2-nitrosopropyl)benzene
• Synonyms: (2-Methyl-2-nitrosopropyl)benzene Dimer; α-Nitroso Phentermine Dimer

Database IDs

• PubChem SID: 164231411
• PubChem CID: 54493747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6693919
• LogD (pH = 7.4): 2.6693919
• Log P: 2.6693919
• Molar Refractivity: 48.2642 cm^3
• Polarizability: 18.7356 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - N545080

α-Nitroso Phentermine Dimer is an impurity of Phentermine (P318830).