2-(4-propylpiperazin-1-yl)ethan-1-amine

• ChemBase ID: 35681
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCN(CC1)CCC)CCN
• Canonical SMILES: CCCN1CCN(CC1)CCN
• InChI: InChI=1S/C9H21N3/c1-2-4-11-6-8-12(5-3-10)9-7-11/h2-10H2,1H3
• InChIKey: ATEODQJDWRKKOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-propylpiperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-propylpiperazin-1-yl)ethanamine
• Synonyms: 2-(4-Propylpiperazin-1-yl)ethanamine

Database IDs

• MDL Number: MFCD09735930
• PubChem SID: 160998988
• PubChem CID: 10821070

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.8991294
• LogD (pH = 7.4): -3.1747618
• Log P: 0.11963558
• Molar Refractivity: 53.2606 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false