N-(2H3)methyl-N-[(2S)-1-phenylpropan-2-yl]formamide

• ChemBase ID: 169410
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c1cccc(c1)C[C@@H](N(C)C=O)C
• Canonical SMILES: O=CN([C@H](Cc1ccccc1)C)C
• InChI: InChI=1S/C11H15NO/c1-10(12(2)9-13)8-11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3/t10-/m0/s1
• InChIKey: GLSMSUZWTDVJMA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(^2H₃)methyl-N-[(2S)-1-phenylpropan-2-yl]formamide
• IUPAC Traditional name: N-(^2H₃)methyl-N-[(2S)-1-phenylpropan-2-yl]formamide
• Synonyms: N-(Methyl-d3)-N-[(1S)-1-methyl-2-phenylethyl]formamide; L-(-)-N-(Methyl-d3)-N-(α-methylphenethyl)formamide; (S)-N-Formyl Methamphetamine-d3

Database IDs

• PubChem SID: 162263542
• PubChem CID: 71316952

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7980738
• LogD (pH = 7.4): 1.7980745
• Log P: 1.7980745
• Molar Refractivity: 53.5552 cm^3
• Polarizability: 20.750845 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F700712

A labelled impurity of (S)-(-)-Methamphetamine (M258790). Controlled substance.

REFERENCES

• Cashman, J., et al.: Drug Metab. Dispos., 30, 1043 (2001)
• Brown, D., et al.; Trends Neurosci., 24, 85 (2001)