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

• ChemBase ID: 235005
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: n1c(onc1c1ccccc1)C(Cc1ccccc1)N
• Canonical SMILES: NC(c1onc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C16H15N3O/c17-14(11-12-7-3-1-4-8-12)16-18-15(19-20-16)13-9-5-2-6-10-13/h1-10,14H,11,17H2
• InChIKey: GVHZOOKPKNWNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06357812
• PubChem SID: 164290915
• PubChem CID: 3474783

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8001531
• LogD (pH = 7.4): 3.3534539
• Log P: 3.6223383
• Molar Refractivity: 88.9985 cm^3
• Polarizability: 30.456543 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 238°C
• Hydrophobicity(logP): 2.421

Product Information

• Purity: 95%