1-(pentan-3-yl)piperazine

• ChemBase ID: 88694
• Molecular Formular: C9H20N2
• Molecular Mass: 156.2685
• Monoisotopic Mass: 156.16264865
• SMILES: N1(CCNCC1)C(CC)CC
• Canonical SMILES: CCC(N1CCNCC1)CC
• InChI: InChI=1S/C9H20N2/c1-3-9(4-2)11-7-5-10-6-8-11/h9-10H,3-8H2,1-2H3
• InChIKey: IVPIAQOAOCEOKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentan-3-yl)piperazine
• IUPAC Traditional name: 1-(pentan-3-yl)piperazine
• Synonyms: 1-(3-Pentyl)piperazine; 1-(1-ethylpropyl)piperazine

Database IDs

• CAS Number: 373356-51-5
• MDL Number: MFCD02093554
• PubChem SID: 162075615
• PubChem CID: 2737116

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.973496
• LogD (pH = 7.4): -1.1891205
• Log P: 1.4726689
• Molar Refractivity: 48.9589 cm^3
• Polarizability: 19.657892 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant