1-(3-tert-butyl-1,2,4-oxadiazol-5-yl)cyclohexan-1-amine hydrochloride

• ChemBase ID: 244170
• Molecular Formular: C12H22ClN3O
• Molecular Mass: 259.77558
• Monoisotopic Mass: 259.14514002
• SMILES: n1c(onc1C(C)(C)C)C1(N)CCCCC1.Cl
• Canonical SMILES: CC(c1noc(n1)C1(N)CCCCC1)(C)C.Cl
• InChI: InChI=1S/C12H21N3O.ClH/c1-11(2,3)9-14-10(16-15-9)12(13)7-5-4-6-8-12;/h4-8,13H2,1-3H3;1H
• InChIKey: INOVYYSEIJUTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22628464
• PubChem SID: 164300080
• PubChem CID: 71757436

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9149516
• LogD (pH = 7.4): 2.609609
• Log P: 3.1093528
• Molar Refractivity: 63.8553 cm^3
• Polarizability: 24.56897 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.063

Product Information

• Purity: 95%