1-[3-(pyrrolidin-1-yl)propyl]piperazine

• ChemBase ID: 91278
• Molecular Formular: C11H23N3
• Molecular Mass: 197.32042
• Monoisotopic Mass: 197.18919775
• SMILES: N1(CCNCC1)CCCN1CCCC1
• Canonical SMILES: N1CCN(CC1)CCCN1CCCC1
• InChI: InChI=1S/C11H23N3/c1-2-7-13(6-1)8-3-9-14-10-4-12-5-11-14/h12H,1-11H2
• InChIKey: JAXVYOQQRAMPQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(pyrrolidin-1-yl)propyl]piperazine
• IUPAC Traditional name: 1-[3-(pyrrolidin-1-yl)propyl]piperazine
• Synonyms: 1-[3-(1-Pyrrolidino)propyl]piperazine 97%

Database IDs

• CAS Number: 224309-80-2
• MDL Number: MFCD01320895
• PubChem SID: 162077982
• PubChem CID: 2737252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.4174128
• LogD (pH = 7.4): -4.0715413
• Log P: 0.13864283
• Molar Refractivity: 61.169 cm^3
• Polarizability: 24.131968 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 106-108°C

Safety Information

• Storage Warning: Irritant