3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

• ChemBase ID: 245692
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1c(onc1COC)c1c(c(N)ccc1)C
• Canonical SMILES: COCc1noc(n1)c1cccc(c1C)N
• InChI: InChI=1S/C11H13N3O2/c1-7-8(4-3-5-9(7)12)11-13-10(6-15-2)14-16-11/h3-5H,6,12H2,1-2H3
• InChIKey: VNDWUNZFQBLSPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
• IUPAC Traditional name: 3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline
• Synonyms: 3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-2-methylaniline

Database IDs

• MDL Number: MFCD16875113
• PubChem SID: 164301602
• PubChem CID: 62948059

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8449967
• LogD (pH = 7.4): 1.8464844
• Log P: 1.8465034
• Molar Refractivity: 72.5951 cm^3
• Polarizability: 23.000456 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.553

Product Information

• Purity: 95%