(4-imino-2-methyl-3,3-diphenylhexyl)dimethylamine

• ChemBase ID: 171821
• Molecular Formular: C21H28N2
• Molecular Mass: 308.46042
• Monoisotopic Mass: 308.22524891
• SMILES: C(=N)(C(C(CN(C)C)C)(c1ccccc1)c1ccccc1)CC
• Canonical SMILES: CCC(=N)C(c1ccccc1)(c1ccccc1)C(CN(C)C)C
• InChI: InChI=1S/C21H28N2/c1-5-20(22)21(17(2)16-23(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,22H,5,16H2,1-4H3
• InChIKey: PGAKPLYJBQKVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-imino-2-methyl-3,3-diphenylhexyl)dimethylamine
• IUPAC Traditional name: (4-imino-2-methyl-3,3-diphenylhexyl)dimethylamine
• Synonyms: γ-(1-Iminopropyl)-N,N,β-trimethyl-γ-phenylbenzenepropanamine; 4-Imino-N,N,2-trimethyl-3,3-diphenyhexylamine; Iso Methadone Ketimine

Database IDs

• CAS Number: 14474-54-5
• PubChem SID: 164227731
• PubChem CID: 407139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6661721
• LogD (pH = 7.4): 0.83959454
• Log P: 4.9682307
• Molar Refractivity: 120.4086 cm^3
• Polarizability: 38.859463 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I821280

An intermediate of Isomethadone (Isoamidone).

REFERENCES

• Unterhalt, B., et al.: Pharmaceutica, 68, 229 (2000)