4-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]aniline

• ChemBase ID: 78752
• Molecular Formular: C16H20N2
• Molecular Mass: 240.3434
• Monoisotopic Mass: 240.16264865
• SMILES: n1c(cccc1)CCNc1ccc(cc1)C(C)C
• Canonical SMILES: CC(c1ccc(cc1)NCCc1ccccn1)C
• InChI: InChI=1S/C16H20N2/c1-13(2)14-6-8-16(9-7-14)18-12-10-15-5-3-4-11-17-15/h3-9,11,13,18H,10,12H2,1-2H3
• InChIKey: CZAXCZZETBKEAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-N-[2-(pyridin-2-yl)ethyl]aniline
• IUPAC Traditional name: 4-isopropyl-N-[2-(pyridin-2-yl)ethyl]aniline
• Synonyms: N1-[2-(Pyridin-2-yl)ethyl]-4-isopropylaniline

Database IDs

• MDL Number: MFCD00023539
• PubChem SID: 162043515
• PubChem CID: 2774221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.155039
• LogD (pH = 7.4): 3.5096204
• Log P: 3.5163183
• Molar Refractivity: 77.0755 cm^3
• Polarizability: 29.265305 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic