4-methyl-2-(pyridin-3-yloxy)aniline

• ChemBase ID: 19943
• Molecular Formular: C12H12N2O
• Molecular Mass: 200.23648
• Monoisotopic Mass: 200.09496301
• SMILES: c1(Oc2cnccc2)c(ccc(c1)C)N
• Canonical SMILES: Cc1ccc(c(c1)Oc1cccnc1)N
• InChI: InChI=1S/C12H12N2O/c1-9-4-5-11(13)12(7-9)15-10-3-2-6-14-8-10/h2-8H,13H2,1H3
• InChIKey: UNEQWNGQBQNGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(pyridin-3-yloxy)aniline
• IUPAC Traditional name: 4-methyl-2-(pyridin-3-yloxy)aniline
• Synonyms: 4-Methyl-2-(3-pyridinyloxy)aniline

Database IDs

• MDL Number: MFCD08688387
• PubChem SID: 160983250
• PubChem CID: 26189619

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8910298
• LogD (pH = 7.4): 1.9396945
• Log P: 1.940356
• Molar Refractivity: 59.8835 cm^3
• Polarizability: 22.667246 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false