5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine hydrochloride

• ChemBase ID: 249425
• Molecular Formular: C14H20ClN3O
• Molecular Mass: 281.7811
• Monoisotopic Mass: 281.12948996
• SMILES: n1c(noc1CCCCCN)c1ccc(cc1)C.Cl
• Canonical SMILES: NCCCCCc1onc(n1)c1ccc(cc1)C.Cl
• InChI: InChI=1S/C14H19N3O.ClH/c1-11-6-8-12(9-7-11)14-16-13(18-17-14)5-3-2-4-10-15;/h6-9H,2-5,10,15H2,1H3;1H
• InChIKey: VCWNMQIEDBCRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine hydrochloride
• IUPAC Traditional name: 5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine hydrochloride
• Synonyms: 5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD08447206
• PubChem SID: 164305335
• PubChem CID: 16248270

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.053803522
• LogD (pH = 7.4): 0.5901567
• Log P: 3.2528512
• Molar Refractivity: 83.5832 cm^3
• Polarizability: 28.136168 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%
• Salt Data: HCl