1-{5-[(diethylamino)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine dihydrochloride

• ChemBase ID: 263522
• Molecular Formular: C12H24Cl2N4O
• Molecular Mass: 311.25116
• Monoisotopic Mass: 310.13271677
• SMILES: n1c(noc1CN(CC)CC)C1(N)CCCC1.Cl.Cl
• Canonical SMILES: CCN(Cc1onc(n1)C1(N)CCCC1)CC.Cl.Cl
• InChI: InChI=1S/C12H22N4O.2ClH/c1-3-16(4-2)9-10-14-11(15-17-10)12(13)7-5-6-8-12;;/h3-9,13H2,1-2H3;2*1H
• InChIKey: YNNQRFOAQLAMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[(diethylamino)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine dihydrochloride
• IUPAC Traditional name: 1-{5-[(diethylamino)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine dihydrochloride
• Synonyms: 1-{5-[(diethylamino)methyl]-1,2,4-oxadiazol-3-yl}cyclopentan-1-amine dihydrochloride

Database IDs

• MDL Number: MFCD13196107
• PubChem SID: 164319432
• PubChem CID: 45792360

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5308783
• LogD (pH = 7.4): 0.59284294
• Log P: 1.5034996
• Molar Refractivity: 68.4781 cm^3
• Polarizability: 26.174206 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 0.8

Product Information

• Purity: 95%