tert-butyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amine

• ChemBase ID: 236756
• Molecular Formular: C8H15N3O
• Molecular Mass: 169.2242
• Monoisotopic Mass: 169.12151212
• SMILES: n1nc(oc1CNC(C)(C)C)C
• Canonical SMILES: Cc1nnc(o1)CNC(C)(C)C
• InChI: InChI=1S/C8H15N3O/c1-6-10-11-7(12-6)5-9-8(2,3)4/h9H,5H2,1-4H3
• InChIKey: OPJJGEWXEBPDCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16661789
• PubChem SID: 164292666
• PubChem CID: 60710552

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.0786307
• LogD (pH = 7.4): -0.5148097
• Log P: -0.2367748
• Molar Refractivity: 47.8049 cm^3
• Polarizability: 17.943748 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.532

Product Information

• Purity: 95%