(5-imino-4,4-diphenylheptan-2-yl)dimethylamine

• ChemBase ID: 172709
• Molecular Formular: C21H28N2
• Molecular Mass: 308.46042
• Monoisotopic Mass: 308.22524891
• SMILES: C(=N)(C(CC(C)N(C)C)(c1ccccc1)c1ccccc1)CC
• Canonical SMILES: CCC(=N)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C
• InChI: InChI=1S/C21H28N2/c1-5-20(22)21(16-17(2)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: IYMWICAKQRYMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-imino-4,4-diphenylheptan-2-yl)dimethylamine
• IUPAC Traditional name: (5-imino-4,4-diphenylheptan-2-yl)dimethylamine
• Synonyms: -(1-Iminopropyl)-N,N,α-trimethyl-γ-phenylbenzenepropanamine; 4-Imino-N,N,1-trimethyl-3,3-diphenylhexylamine; Methadone Ketimine

Database IDs

• CAS Number: 14474-50-1
• PubChem SID: 164228619
• PubChem CID: 21435

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6215128
• LogD (pH = 7.4): 0.8558411
• Log P: 5.019833
• Molar Refractivity: 120.3558 cm^3
• Polarizability: 38.85954 Å^3
• Polar Surface Area: 27.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - M225890

An intermediate of Methadone (M225865) (Amidone).

REFERENCES

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