4-(5-methoxy-2-methylphenoxymethyl)pyridine

• ChemBase ID: 5076
• Molecular Formular: C14H15NO2
• Molecular Mass: 229.2744
• Monoisotopic Mass: 229.11027873
• SMILES: Cc1c(cc(cc1)OC)OCc1ccncc1
• Canonical SMILES: COc1ccc(c(c1)OCc1ccncc1)C
• InChI: InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3
• InChIKey: MBHBRRBLXCXQKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methoxy-2-methylphenoxymethyl)pyridine
• IUPAC Traditional name: 4-(5-methoxy-2-methylphenoxymethyl)pyridine
• Synonyms: 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine

Database IDs

• PubChem SID: 160968507; 99443899
• PubChem CID: 46937073

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5738525
• LogD (pH = 7.4): 2.676597
• Log P: 2.6781254
• Molar Refractivity: 66.4813 cm^3
• Polarizability: 25.819864 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.74
• LOG S: -2.52
• Solubility (Water): 6.90e-01 g/l

DETAILS

DrugBank - DB07428

Drug information: experimental