2-methyl-1-[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]propan-1-amine

• ChemBase ID: 267923
• Molecular Formular: C11H14N4O
• Molecular Mass: 218.25506
• Monoisotopic Mass: 218.11676109
• SMILES: n1c(onc1c1ccncc1)C(N)C(C)C
• Canonical SMILES: CC(C(c1onc(n1)c1ccncc1)N)C
• InChI: InChI=1S/C11H14N4O/c1-7(2)9(12)11-14-10(15-16-11)8-3-5-13-6-4-8/h3-7,9H,12H2,1-2H3
• InChIKey: SSBOSRNJRZXAPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11117744
• PubChem SID: 164323833
• PubChem CID: 43098300

CALCULATED PROPERTIES

• Molar Refractivity: 71.2182 cm^3
• Polarizability: 23.709805 Å^3
• Polar Surface Area: 77.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37401545
• LogD (pH = 7.4): 1.2543762
• Log P: 1.6123244

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.378

Product Information

• Purity: 95%