4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile

• ChemBase ID: 130351
• Molecular Formular: C16H24N2
• Molecular Mass: 244.37516
• Monoisotopic Mass: 244.19394878
• SMILES: N#CC(c1ccccc1)(C(C)C)CC(N(C)C)C
• Canonical SMILES: CC(C(c1ccccc1)(C#N)CC(N(C)C)C)C
• InChI: InChI=1S/C16H24N2/c1-13(2)16(12-17,11-14(3)18(4)5)15-9-7-6-8-10-15/h6-10,13-14H,11H2,1-5H3
• InChIKey: WFLSCFISQHLEED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-2-phenyl-2-(propan-2-yl)pentanenitrile
• IUPAC Traditional name: isoaminile
• Synonyms: Isoaminile

Database IDs

• CAS Number: 77-51-0
• PubChem SID: 162224630
• PubChem CID: 6481
• ATC CODE: R05DB04
• Chemspider ID: 6236
• KEGG ID: D08088
• Unique Ingredient Identifier: R4823W2PQL
• Wikipedia Title: Isoaminile

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5889968
• LogD (pH = 7.4): 2.2862635
• Log P: 3.632743
• Molar Refractivity: 77.2453 cm^3
• Polarizability: 30.159283 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true