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

• ChemBase ID: 15913
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: c1cnc(cc1)CCc1c(cccc1)N
• Canonical SMILES: Nc1ccccc1CCc1ccccn1
• InChI: InChI=1S/C13H14N2/c14-13-7-2-1-5-11(13)8-9-12-6-3-4-10-15-12/h1-7,10H,8-9,14H2
• InChIKey: KDAOXFXGTWSXIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(pyridin-2-yl)ethyl]aniline
• IUPAC Traditional name: 2-[2-(pyridin-2-yl)ethyl]aniline
• Synonyms: [2-(2-Pyridin-2-ylethyl)phenyl]amine; 2-[2-(2-pyridinyl)ethyl]aniline

Database IDs

• CAS Number: 50385-28-9
• MDL Number: MFCD05256417
• PubChem SID: 160979220
• PubChem CID: 4715422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9974631
• LogD (pH = 7.4): 2.330445
• Log P: 2.336926
• Molar Refractivity: 62.5159 cm^3
• Polarizability: 23.727854 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false