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

• ChemBase ID: 28352
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1c(CCOc2cc(N)ccc2)cccc1
• Canonical SMILES: Nc1cccc(c1)OCCc1ccccn1
• InChI: InChI=1S/C13H14N2O/c14-11-4-3-6-13(10-11)16-9-7-12-5-1-2-8-15-12/h1-6,8,10H,7,9,14H2
• InChIKey: ZZHXSWXYAZSCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-2-yl)ethoxy]aniline
• IUPAC Traditional name: 3-[2-(pyridin-2-yl)ethoxy]aniline
• Synonyms: 3-(2-Pyridin-2-ylethoxy)aniline

Database IDs

• MDL Number: MFCD08691446
• PubChem SID: 160991659
• PubChem CID: 16640659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6141179
• LogD (pH = 7.4): 1.8087987
• Log P: 1.8119339
• Molar Refractivity: 63.8545 cm^3
• Polarizability: 24.453041 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false