5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 268990
• Molecular Formular: C10H19N3O
• Molecular Mass: 197.27736
• Monoisotopic Mass: 197.15281224
• SMILES: o1c(nnc1CC(CC(C)(C)C)C)N
• Canonical SMILES: CC(Cc1nnc(o1)N)CC(C)(C)C
• InChI: InChI=1S/C10H19N3O/c1-7(6-10(2,3)4)5-8-12-13-9(11)14-8/h7H,5-6H2,1-4H3,(H2,11,13)
• InChIKey: BSZZYLXEFCXXSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(2,4,4-trimethylpentyl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11178566
• PubChem SID: 164324900
• PubChem CID: 43138763

CALCULATED PROPERTIES

• Acid pKa: 12.932209
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.841401
• LogD (pH = 7.4): 1.8414003
• Log P: 1.8414015
• Molar Refractivity: 57.6002 cm^3
• Polarizability: 21.238485 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.562

Product Information

• Purity: 95%