2-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]propanenitrile

• ChemBase ID: 101001
• Molecular Formular: C17H19N3
• Molecular Mass: 265.35286
• Monoisotopic Mass: 265.15789762
• SMILES: N#CC(c1ccc(N)cc1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: N#CC(c1ccc(cc1)N)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H19N3/c1-20(2)17-9-3-13(4-10-17)11-15(12-18)14-5-7-16(19)8-6-14/h3-10,15H,11,19H2,1-2H3
• InChIKey: QFKZBYXKHJHWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]propanenitrile
• IUPAC Traditional name: 2-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]propanenitrile
• Synonyms: 2-(4-aminophenyl)-3-[4-(dimethylamino)phenyl]propanenitrile

Database IDs

• CAS Number: 2958-49-8
• MDL Number: MFCD00218136
• PubChem SID: 162086704
• PubChem CID: 2797176

CALCULATED PROPERTIES

• Acid pKa: 15.708001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.945369
• LogD (pH = 7.4): 3.0676928
• Log P: 3.0694199
• Molar Refractivity: 84.7444 cm^3
• Polarizability: 31.27654 Å^3
• Polar Surface Area: 53.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%