diethyl[3-(piperazin-1-yl)propyl]amine

• ChemBase ID: 91293
• Molecular Formular: C11H25N3
• Molecular Mass: 199.3363
• Monoisotopic Mass: 199.20484782
• SMILES: N1(CCCN(CC)CC)CCNCC1
• Canonical SMILES: CCN(CCCN1CCNCC1)CC
• InChI: InChI=1S/C11H25N3/c1-3-13(4-2)8-5-9-14-10-6-12-7-11-14/h12H,3-11H2,1-2H3
• InChIKey: GNKLMCASMJQZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[3-(piperazin-1-yl)propyl]amine
• IUPAC Traditional name: diethyl[3-(piperazin-1-yl)propyl]amine
• Synonyms: 1-(3-Diethylaminopropyl)piperazine 98%

Database IDs

• CAS Number: 22764-55-2
• MDL Number: MFCD01075182
• PubChem SID: 162077997
• PubChem CID: 2736106

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.146088
• LogD (pH = 7.4): -4.111625
• Log P: 0.4464613
• Molar Refractivity: 63.1252 cm^3
• Polarizability: 24.87069 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94°C

Safety Information

• Storage Warning: Irritant