2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine

• ChemBase ID: 273104
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: n1c(noc1CCN)Cc1ccccc1
• Canonical SMILES: NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C11H13N3O/c12-7-6-11-13-10(14-15-11)8-9-4-2-1-3-5-9/h1-5H,6-8,12H2
• InChIKey: GZOHYRKSBOVZKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethanamine
• Synonyms: 2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethanamine; 2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine

Database IDs

• CAS Number: 915919-89-0
• MDL Number: MFCD08691425
• PubChem SID: 164329014
• PubChem CID: 25220843

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4842092
• LogD (pH = 7.4): -0.16966614
• Log P: 1.6010442
• Molar Refractivity: 58.5202 cm^3
• Polarizability: 21.919079 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.392

Product Information

• Purity: 95%