1-cyclohexyl-octahydropyrrolo[1,2-a]piperazine

• ChemBase ID: 59224
• Molecular Formular: C13H24N2
• Molecular Mass: 208.34306
• Monoisotopic Mass: 208.19394878
• SMILES: C1CCN2C1C(NCC2)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)C1NCCN2C1CCC2
• InChI: InChI=1S/C13H24N2/c1-2-5-11(6-3-1)13-12-7-4-9-15(12)10-8-14-13/h11-14H,1-10H2
• InChIKey: HWGJYRYPRGQACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-octahydropyrrolo[1,2-a]piperazine
• IUPAC Traditional name: 1-cyclohexyl-octahydropyrrolo[1,2-a]piperazine
• Synonyms: 1-Cyclohexyloctahydropyrrolo[1,2-a]pyrazine

Database IDs

• MDL Number: MFCD00449927
• PubChem SID: 162063987
• PubChem CID: 3360111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8619841
• LogD (pH = 7.4): -0.8174452
• Log P: 2.293856
• Molar Refractivity: 63.3699 cm^3
• Polarizability: 25.564276 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false