4-[2-(pyridin-2-yl)ethoxy]aniline

• ChemBase ID: 28358
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1c(CCOc2ccc(N)cc2)cccc1
• Canonical SMILES: Nc1ccc(cc1)OCCc1ccccn1
• InChI: InChI=1S/C13H14N2O/c14-11-4-6-13(7-5-11)16-10-8-12-3-1-2-9-15-12/h1-7,9H,8,10,14H2
• InChIKey: JJNGKTZBDIIYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(pyridin-2-yl)ethoxy]aniline
• IUPAC Traditional name: 4-[2-(pyridin-2-yl)ethoxy]aniline
• Synonyms: 4-(2-Pyridin-2-ylethoxy)aniline

Database IDs

• CAS Number: 344561-49-5
• MDL Number: MFCD04971000
• PubChem SID: 160991665
• PubChem CID: 13180115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5210271
• LogD (pH = 7.4): 1.807462
• Log P: 1.8119339
• Molar Refractivity: 63.8545 cm^3
• Polarizability: 24.45183 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