3-[2-(pyridin-2-yl)ethyl]aniline

• ChemBase ID: 30326
• Molecular Formular: C13H14N2
• Molecular Mass: 198.26366
• Monoisotopic Mass: 198.11569846
• SMILES: n1c(CCc2cc(N)ccc2)cccc1
• Canonical SMILES: Nc1cccc(c1)CCc1ccccn1
• InChI: InChI=1S/C13H14N2/c14-12-5-3-4-11(10-12)7-8-13-6-1-2-9-15-13/h1-6,9-10H,7-8,14H2
• InChIKey: UJFFAAQNLMNRIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-2-yl)ethyl]aniline
• IUPAC Traditional name: 3-[2-(pyridin-2-yl)ethyl]aniline
• Synonyms: 3-(2-Pyridin-2-yl-ethyl)-phenylamine; 3-(2-pyridin-2-ylethyl)aniline

Database IDs

• CAS Number: 347335-08-4
• MDL Number: MFCD01230534
• PubChem SID: 160993633
• PubChem CID: 776998

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9665602
• LogD (pH = 7.4): 2.3299916
• Log P: 2.336926
• Molar Refractivity: 62.5159 cm^3
• Polarizability: 23.727789 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