1-(3-cyclohexylpropyl)piperazine

• ChemBase ID: 73343
• Molecular Formular: C13H26N2
• Molecular Mass: 210.35894
• Monoisotopic Mass: 210.20959884
• SMILES: N1(CCNCC1)CCCC1CCCCC1
• Canonical SMILES: C1CCC(CC1)CCCN1CCNCC1
• InChI: InChI=1S/C13H26N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h13-14H,1-12H2
• InChIKey: NOANQOHRPIHTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyclohexylpropyl)piperazine
• IUPAC Traditional name: 1-(3-cyclohexylpropyl)piperazine
• Synonyms: 1-(3-Cyclohexylpropyl)piperazine 98%

Database IDs

• MDL Number: MFCD03094590
• PubChem SID: 162038263
• PubChem CID: 2737393

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8234135
• LogD (pH = 7.4): 0.5277563
• Log P: 2.5797079
• Molar Refractivity: 65.7675 cm^3
• Polarizability: 26.303617 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-110°C/0.5mm

Safety Information

• Storage Warning: Irritant