1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

• ChemBase ID: 284779
• Molecular Formular: C10H18ClN3O
• Molecular Mass: 231.72242
• Monoisotopic Mass: 231.11383989
• SMILES: n1c(onc1C1CCCCC1)C(N)C.Cl
• Canonical SMILES: CC(c1onc(n1)C1CCCCC1)N.Cl
• InChI: InChI=1S/C10H17N3O.ClH/c1-7(11)10-12-9(13-14-10)8-5-3-2-4-6-8;/h7-8H,2-6,11H2,1H3;1H
• InChIKey: NHBPWVCETJNHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride
• IUPAC Traditional name: 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethanamine hydrochloride
• Synonyms: 1-(3-cyclohexyl-1,2,4-oxadiazol-5-yl)ethan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD20731148
• PubChem SID: 180670310
• PubChem CID: 56811859

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2658382
• LogD (pH = 7.4): 1.827513
• Log P: 2.104557
• Molar Refractivity: 54.795 cm^3
• Polarizability: 20.89382 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 1.145

Product Information

• Purity: 95%