1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

• ChemBase ID: 244178
• Molecular Formular: C15H26ClN3O
• Molecular Mass: 299.83944
• Monoisotopic Mass: 299.17644015
• SMILES: c1(nc(on1)CC1CCCC1)C1(N)CCCCCC1.Cl
• Canonical SMILES: NC1(CCCCCC1)c1noc(n1)CC1CCCC1.Cl
• InChI: InChI=1S/C15H25N3O.ClH/c16-15(9-5-1-2-6-10-15)14-17-13(19-18-14)11-12-7-3-4-8-12;/h12H,1-11,16H2;1H
• InChIKey: JXNPTMFJSZDNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride
• IUPAC Traditional name: 1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride
• Synonyms: 1-[5-(cyclopentylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine hydrochloride

Database IDs

• MDL Number: MFCD22628466
• PubChem SID: 164300088
• PubChem CID: 71757439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0022546
• LogD (pH = 7.4): 2.7311182
• Log P: 3.5012302
• Molar Refractivity: 75.9302 cm^3
• Polarizability: 29.363314 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.386

Product Information

• Purity: 95%