1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethan-1-amine

• ChemBase ID: 253316
• Molecular Formular: C16H14ClN3O
• Molecular Mass: 299.75486
• Monoisotopic Mass: 299.08253976
• SMILES: n1c(onc1c1ccc(cc1)Cl)C(Cc1ccccc1)N
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)C(Cc1ccccc1)N
• InChI: InChI=1S/C16H14ClN3O/c17-13-8-6-12(7-9-13)15-19-16(21-20-15)14(18)10-11-4-2-1-3-5-11/h1-9,14H,10,18H2
• InChIKey: JZJJTQVNFGDENN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethan-1-amine
• IUPAC Traditional name: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
• Synonyms: 1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine

Database IDs

• MDL Number: MFCD09040444
• PubChem SID: 164309226
• PubChem CID: 16227752

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3643367
• LogD (pH = 7.4): 3.9176397
• Log P: 4.1865263
• Molar Refractivity: 93.8033 cm^3
• Polarizability: 32.304054 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 204°C
• Hydrophobicity(logP): 3.138

Product Information

• Purity: 95%