4-(pyridin-2-ylmethoxy)aniline

• ChemBase ID: 34458
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1cc(ccc1N)OCc1ncccc1
• Canonical SMILES: Nc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C12H12N2O/c13-10-4-6-12(7-5-10)15-9-11-3-1-2-8-14-11/h1-8H,9,13H2
• InChIKey: CGWMMQFGQVDRII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyridin-2-ylmethoxy)aniline
• IUPAC Traditional name: 4-(pyridin-2-ylmethoxy)aniline
• Synonyms: 4-(Pyridin-2-ylmethoxy)aniline

Database IDs

• CAS Number: 102137-46-2
• MDL Number: MFCD04971040
• PubChem SID: 160997765
• PubChem CID: 10442773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4744976
• LogD (pH = 7.4): 1.573514
• Log P: 1.5749211
• Molar Refractivity: 59.1551 cm^3
• Polarizability: 22.681662 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false