3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-amine hydrochloride

• ChemBase ID: 121056
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: n1c(noc1CCCN)c1ccc(cc1)OC.Cl
• Canonical SMILES: NCCCc1onc(n1)c1ccc(cc1)OC.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-16-10-6-4-9(5-7-10)12-14-11(17-15-12)3-2-8-13;/h4-7H,2-3,8,13H2,1H3;1H
• InChIKey: AUAHSXASSDNKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215409
• PubChem CID: 71308044

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4764137
• LogD (pH = 7.4): -0.8229039
• Log P: 1.7164818
• Molar Refractivity: 75.8032 cm^3
• Polarizability: 25.20029 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl