2-(2H5)phenyl-2-[(1-phenylpropan-2-yl)amino]acetonitrile

• ChemBase ID: 160593
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: c1cccc(c1)CC(NC(c1ccccc1)C#N)C
• Canonical SMILES: N#CC(c1ccccc1)NC(Cc1ccccc1)C
• InChI: InChI=1S/C17H18N2/c1-14(12-15-8-4-2-5-9-15)19-17(13-18)16-10-6-3-7-11-16/h2-11,14,17,19H,12H2,1H3
• InChIKey: NFHVTCJKAHYEQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₅)phenyl-2-[(1-phenylpropan-2-yl)amino]acetonitrile
• IUPAC Traditional name: 2-(^2H₅)phenyl-2-[(1-phenylpropan-2-yl)amino]acetonitrile
• Synonyms: α-[(1-Methyl-2-phenylethyl)amino]benzeneacetonitrile-d5; N-(α-Methylphenethyl)-2-phenylglycinonitrile-d5; AN 1-d5; Amfetaminil-d5; Aponeuron-d5; N-(β-Phenylisopropyl)-α-aminophenylacetonitrile-d5; NSC 67172-d5; dl-Amphetaminil-d5; α-Phenyl-α-(1-phenylisopropyl)aminoacetonitrile-d5; α-Phenyl-α-N-(1-phenylisopropyl)aminoacetonitrile-d5; Amphetaminil-d5(Mixture of Diastereomers)

Database IDs

• PubChem SID: 162254728
• PubChem CID: 71313391

CALCULATED PROPERTIES

• Acid pKa: 15.925003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4290016
• LogD (pH = 7.4): 3.7042627
• Log P: 3.7091925
• Molar Refractivity: 77.9016 cm^3
• Polarizability: 30.505339 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A634287

Labelled Amphetaminil (A634285). Psychotropic.

REFERENCES

• Remberg, et al.: Arch. Toxicol., 29, 153 (1972)
• Beyrich, et al.: Pharmazie, 27, 28 (1972)