{3-[4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride

• ChemBase ID: 123712
• Molecular Formular: C12H16ClN3O2
• Molecular Mass: 269.72734
• Monoisotopic Mass: 269.09310445
• SMILES: n1c(noc1CN)c1ccc(OC(C)C)cc1.Cl
• Canonical SMILES: NCc1onc(n1)c1ccc(cc1)OC(C)C.Cl
• InChI: InChI=1S/C12H15N3O2.ClH/c1-8(2)16-10-5-3-9(4-6-10)12-14-11(7-13)17-15-12;/h3-6,8H,7,13H2,1-2H3;1H
• InChIKey: KGKSUUICBUTZNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[4-(propan-2-yloxy)phenyl]-1,2,4-oxadiazol-5-yl}methanamine hydrochloride
• IUPAC Traditional name: [3-(4-isopropoxyphenyl)-1,2,4-oxadiazol-5-yl]methanamine hydrochloride
• Synonyms: (3-(4-isopropoxyphenyl)-1,2,4-oxadiazol-5-yl)methanamine hydrochloride

Database IDs

• PubChem SID: 162218065
• PubChem CID: 51051906

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.40018085
• LogD (pH = 7.4): 1.8314213
• Log P: 2.0116806
• Molar Refractivity: 75.5162 cm^3
• Polarizability: 25.277634 Å^3
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl