1-[4-(3-aminopropyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 61475
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: C1CN(CCN1C(=O)C)CCCN
• Canonical SMILES: NCCCN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C9H19N3O/c1-9(13)12-7-5-11(6-8-12)4-2-3-10/h2-8,10H2,1H3
• InChIKey: RSXHTKGIQPDYQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-aminopropyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-aminopropyl)piperazin-1-yl]ethanone
• Synonyms: 3-(4-Acetylpiperazin-1-yl)propan-1-amine

Database IDs

• MDL Number: MFCD09258789
• PubChem SID: 162027216
• PubChem CID: 16792591

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.6822534
• LogD (pH = 7.4): -4.1268024
• Log P: -1.4728407
• Molar Refractivity: 53.1246 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false