1-{3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}ethan-1-amine

• ChemBase ID: 237920
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1c(onc1c1ccc(cc1)C(C)C)C(N)C
• Canonical SMILES: CC(c1ccc(cc1)c1noc(n1)C(N)C)C
• InChI: InChI=1S/C13H17N3O/c1-8(2)10-4-6-11(7-5-10)12-15-13(9(3)14)17-16-12/h4-9H,14H2,1-3H3
• InChIKey: KVLHGMLYZICNNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}ethan-1-amine
• IUPAC Traditional name: 1-[3-(4-isopropylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
• Synonyms: 1-{3-[4-(propan-2-yl)phenyl]-1,2,4-oxadiazol-5-yl}ethan-1-amine

Database IDs

• MDL Number: MFCD09034290
• PubChem SID: 164293830
• PubChem CID: 23008096

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3681087
• LogD (pH = 7.4): 2.926327
• Log P: 3.1999588
• Molar Refractivity: 78.5703 cm^3
• Polarizability: 26.369793 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.28

Product Information

• Purity: 95%