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

• ChemBase ID: 160592
• 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-phenyl-2-[(1-phenylpropan-2-yl)amino]acetonitrile
• IUPAC Traditional name: amphetaminil
• Synonyms: α-[(1-Methyl-2-phenylethyl)amino]benzeneacetonitrile; N-(α-Methylphenethyl)-2-phenylglycinonitrile; AN 1; Amfetaminil; Aponeuron; N-(β-Phenylisopropyl)-α-aminophenylacetonitrile; NSC 67172; dl-Amphetaminil; α-Phenyl-α-(1-phenyl-isopropyl)aminoacetonitrile; α-Phenyl-α-N-(1-phenylisopropyl)aminoacetonitrile; Amphetaminil(Mixture of Diastereomers)

Database IDs

• CAS Number: 17590-01-1
• PubChem SID: 162254727
• PubChem CID: 28615

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: 30.481594 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 81-85°C

Safety Information

• Storage Condition: Controlled Substance, -20°C Freezer

DETAILS

Toronto Research Chemicals - A634285

Psychotropic.

REFERENCES

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