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

• ChemBase ID: 263062
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: n1c(onc1c1ccccc1)C(N)C(C)C.Cl
• Canonical SMILES: CC(C(c1onc(n1)c1ccccc1)N)C.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c1-8(2)10(13)12-14-11(15-16-12)9-6-4-3-5-7-9;/h3-8,10H,13H2,1-2H3;1H
• InChIKey: IFVBBPRQODHQSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195955
• PubChem SID: 164318972
• PubChem CID: 45792231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8598897
• LogD (pH = 7.4): 2.487904
• Log P: 2.8460915
• Molar Refractivity: 73.3751 cm^3
• Polarizability: 24.606895 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.781

Product Information

• Purity: 95%