3-[(1-phenylpropan-2-yl)amino]propanenitrile

• ChemBase ID: 1335
• Molecular Formular: C12H16N2
• Molecular Mass: 188.26884
• Monoisotopic Mass: 188.13134852
• SMILES: N(C(Cc1ccccc1)C)CCC#N
• Canonical SMILES: CC(Cc1ccccc1)NCCC#N
• InChI: InChI=1S/C12H16N2/c1-11(14-9-5-8-13)10-12-6-3-2-4-7-12/h2-4,6-7,11,14H,5,9-10H2,1H3
• InChIKey: IQUFSXIQAFPIMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-phenylpropan-2-yl)amino]propanenitrile
• IUPAC Traditional name: fenproporex
• Synonyms: Fenproporex

Database IDs

• PubChem SID: 46508336; 160964795
• PubChem CID: 61810

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.31746393
• LogD (pH = 7.4): 1.4051526
• Log P: 2.0097759
• Molar Refractivity: 58.2431 cm^3
• Polarizability: 22.696243 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.14
• LOG S: -3.01
• Solubility (Water): 1.84e-01 g/l

DETAILS

DrugBank - DB01550

Drug information: illicit; experimental