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

• ChemBase ID: 123634
• Molecular Formular: C11H14ClN3O
• Molecular Mass: 239.70136
• Monoisotopic Mass: 239.08253976
• SMILES: n1c(noc1CCCN)c1ccccc1.Cl
• Canonical SMILES: NCCCc1onc(n1)c1ccccc1.Cl
• InChI: InChI=1S/C11H13N3O.ClH/c12-8-4-7-10-13-11(14-15-10)9-5-2-1-3-6-9;/h1-3,5-6H,4,7-8,12H2;1H
• InChIKey: YYQGTJLZPVQMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217987
• PubChem CID: 51051895

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2803296
• LogD (pH = 7.4): -0.62681973
• Log P: 1.9125661
• Molar Refractivity: 69.34 cm^3
• Polarizability: 22.684568 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl