5-[methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile

• ChemBase ID: 127246
• Molecular Formular: C23H30N2
• Molecular Mass: 334.4977
• Monoisotopic Mass: 334.24089897
• SMILES: N#CC(c1ccccc1)(C(C)C)CCCN(CCc1ccccc1)C
• Canonical SMILES: N#CC(c1ccccc1)(C(C)C)CCCN(CCc1ccccc1)C
• InChI: InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3
• InChIKey: DWAWDSVKAUWFHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[methyl(2-phenylethyl)amino]-2-phenyl-2-(propan-2-yl)pentanenitrile
• IUPAC Traditional name: emopamil
• Synonyms: Emopamil

Database IDs

• CAS Number: 78370-13-5
• PubChem SID: 162221567
• PubChem CID: 71225
• CHEMBL: 173809
• Chemspider ID: 64360
• KEGG ID: C13766
• Wikipedia Title: Emopamil

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2425191
• LogD (pH = 7.4): 3.3439598
• Log P: 5.673871
• Molar Refractivity: 106.7951 cm^3
• Polarizability: 41.565323 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false