1-(2-propoxyethyl)piperazine

• ChemBase ID: 74380
• Molecular Formular: C9H20N2O
• Molecular Mass: 172.2679
• Monoisotopic Mass: 172.15756327
• SMILES: N1(CCOCCC)CCNCC1
• Canonical SMILES: CCCOCCN1CCNCC1
• InChI: InChI=1S/C9H20N2O/c1-2-8-12-9-7-11-5-3-10-4-6-11/h10H,2-9H2,1H3
• InChIKey: APOQIEHTCZYMIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-propoxyethyl)piperazine
• IUPAC Traditional name: 1-(2-propoxyethyl)piperazine
• Synonyms: 1-[2-(1-Propyl)oxyethyl]piperazine; 1-(2-Propoxyethyl)piperazine

Database IDs

• MDL Number: MFCD04117823
• PubChem SID: 162039299
• PubChem CID: 2760475

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7234778
• LogD (pH = 7.4): -1.3827552
• Log P: 0.48659596
• Molar Refractivity: 51.0596 cm^3
• Polarizability: 20.324642 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant