6-(3,4-dimethylphenoxy)pyridin-3-amine

• ChemBase ID: 258998
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1c(Oc2cc(c(cc2)C)C)ccc(c1)N
• Canonical SMILES: Nc1ccc(nc1)Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C13H14N2O/c1-9-3-5-12(7-10(9)2)16-13-6-4-11(14)8-15-13/h3-8H,14H2,1-2H3
• InChIKey: UTMLYKHXAYVJFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3,4-dimethylphenoxy)pyridin-3-amine
• IUPAC Traditional name: 6-(3,4-dimethylphenoxy)pyridin-3-amine
• Synonyms: 6-(3,4-dimethylphenoxy)pyridin-3-amine

Database IDs

• MDL Number: MFCD09733952
• PubChem SID: 164314908
• PubChem CID: 16787193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0479188
• LogD (pH = 7.4): 3.048231
• Log P: 3.048235
• Molar Refractivity: 65.2382 cm^3
• Polarizability: 24.43442 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 3.364

Product Information

• Purity: 95%