[2-(3,5-dimethylphenoxy)pyridin-4-yl]methanamine

• ChemBase ID: 258181
• Molecular Formular: C14H16N2O
• Molecular Mass: 228.28964
• Monoisotopic Mass: 228.12626314
• SMILES: c1(nccc(c1)CN)Oc1cc(cc(c1)C)C
• Canonical SMILES: NCc1ccnc(c1)Oc1cc(C)cc(c1)C
• InChI: InChI=1S/C14H16N2O/c1-10-5-11(2)7-13(6-10)17-14-8-12(9-15)3-4-16-14/h3-8H,9,15H2,1-2H3
• InChIKey: YHLSKGIRYOOQRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethylphenoxy)pyridin-4-yl]methanamine
• IUPAC Traditional name: [2-(3,5-dimethylphenoxy)pyridin-4-yl]methanamine
• Synonyms: [2-(3,5-dimethylphenoxy)pyridin-4-yl]methylamine

Database IDs

• MDL Number: MFCD09735497
• PubChem SID: 164314091
• PubChem CID: 16788729

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.06010354
• LogD (pH = 7.4): 1.2497822
• Log P: 3.0029292
• Molar Refractivity: 69.0112 cm^3
• Polarizability: 26.671398 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.693

Product Information

• Purity: 95%