methyl({[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl})amine

• ChemBase ID: 101226
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(noc1C)c1cc(CNC)ccc1
• Canonical SMILES: CNCc1cccc(c1)c1noc(n1)C
• InChI: InChI=1S/C11H13N3O/c1-8-13-11(14-15-8)10-5-3-4-9(6-10)7-12-2/h3-6,12H,7H2,1-2H3
• InChIKey: QSOPQWOPMDNJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl})amine
• IUPAC Traditional name: methyl({[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl})amine
• Synonyms: N-methyl-N-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]amine

Database IDs

• CAS Number: 852180-71-3
• MDL Number: MFCD07772829
• PubChem SID: 162087505
• PubChem CID: 7162059

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4180021
• LogD (pH = 7.4): -0.3169141
• Log P: 1.8810043
• Molar Refractivity: 69.7739 cm^3
• Polarizability: 22.68029 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%