N-[1-(pyridin-2-yl)ethyl]aniline

• ChemBase ID: 13484
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1ccc(cc1)NC(c1ncccc1)C
• Canonical SMILES: CC(c1ccccn1)Nc1ccccc1
• InChI: InChI=1S/C13H14N2/c1-11(13-9-5-6-10-14-13)15-12-7-3-2-4-8-12/h2-11,15H,1H3
• InChIKey: OTQPFEBBTYKNCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(pyridin-2-yl)ethyl]aniline
• IUPAC Traditional name: N-[1-(pyridin-2-yl)ethyl]aniline
• Synonyms: Phenyl-(1-pyridin-2-yl-ethyl)-amine; N-(1-(pyridin-2-yl)ethyl)aniline

Database IDs

• MDL Number: MFCD03725050
• PubChem SID: 160976791
• PubChem CID: 238339

CALCULATED PROPERTIES

• Acid pKa: 19.095982
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.588582
• LogD (pH = 7.4): 2.6028752
• Log P: 2.6030607
• Molar Refractivity: 62.6792 cm^3
• Polarizability: 23.885118 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false