ethyl[2-(4-methylpiperazin-1-yl)ethyl]amine

• ChemBase ID: 25085
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCN(CC1)CCNCC)C
• Canonical SMILES: CCNCCN1CCN(CC1)C
• InChI: InChI=1S/C9H21N3/c1-3-10-4-5-12-8-6-11(2)7-9-12/h10H,3-9H2,1-2H3
• InChIKey: GBJARRZJYPSUAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[2-(4-methylpiperazin-1-yl)ethyl]amine
• IUPAC Traditional name: ethyl[2-(4-methylpiperazin-1-yl)ethyl]amine
• Synonyms: N-ethyl-2-(4-methyl-1-piperazinyl)ethanamine; N-Ethyl-N-[2-(4-methylpiperazin-1-yl)ethyl]amine; N-ethyl-2-(4-methylpiperazin-1-yl)ethanamine

Database IDs

• CAS Number: 40172-12-1
• MDL Number: MFCD08691507
• PubChem SID: 160988392
• PubChem CID: 10583313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.804436
• LogD (pH = 7.4): -3.3383257
• Log P: 0.029693585
• Molar Refractivity: 53.5112 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false