N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopentanamine hydrochloride

• ChemBase ID: 236434
• Molecular Formular: C14H17Cl2N3O
• Molecular Mass: 314.21028
• Monoisotopic Mass: 313.07486754
• SMILES: n1c(oc(n1)CNC1CCCC1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1nnc(o1)CNC1CCCC1.Cl
• InChI: InChI=1S/C14H16ClN3O.ClH/c15-11-7-5-10(6-8-11)14-18-17-13(19-14)9-16-12-3-1-2-4-12;/h5-8,12,16H,1-4,9H2;1H
• InChIKey: SLPKDNGWPUGMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopentanamine hydrochloride
• IUPAC Traditional name: N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}cyclopentanamine hydrochloride
• Synonyms: N-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl}-N-cyclopentylamine hydrochloride

Database IDs

• MDL Number: MFCD07308570
• PubChem SID: 164292344
• PubChem CID: 16246472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.25742832
• LogD (pH = 7.4): 1.977825
• Log P: 2.5697176
• Molar Refractivity: 85.8782 cm^3
• Polarizability: 29.431559 Å^3
• Polar Surface Area: 50.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.125

Product Information

• Purity: 95%
• Salt Data: HCl