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

• ChemBase ID: 121054
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: n1c(noc1CCCN)Cc1ccccc1.Cl
• Canonical SMILES: NCCCc1onc(n1)Cc1ccccc1.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c13-8-4-7-12-14-11(15-16-12)9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,13H2;1H
• InChIKey: ICHOMXBLFQEWCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215407
• PubChem CID: 71308042

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3175519
• LogD (pH = 7.4): -0.664042
• Log P: 1.8753438
• Molar Refractivity: 63.2752 cm^3
• Polarizability: 23.75959 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl