3-(4-ethylpiperazin-1-yl)propan-1-amine

• ChemBase ID: 11554
• Molecular Formular: C9H21N3
• Molecular Mass: 171.28314
• Monoisotopic Mass: 171.17354769
• SMILES: N1(CCN(CC1)CCCN)CC
• Canonical SMILES: NCCCN1CCN(CC1)CC
• InChI: InChI=1S/C9H21N3/c1-2-11-6-8-12(9-7-11)5-3-4-10/h2-10H2,1H3
• InChIKey: XJKFIBMPFSXMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylpiperazin-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-ethylpiperazin-1-yl)propan-1-amine
• Synonyms: 3-(4-Ethyl-piperazin-1-yl)-propylamine; 3-(4-ethylpiperazin-1-yl)propan-1-amine; 3-(4-ethyl-1-piperazinyl)-1-propanamine

Database IDs

• CAS Number: 4524-96-3
• MDL Number: MFCD03030362
• PubChem SID: 160974861
• PubChem CID: 3149267

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.2712
• LogD (pH = 7.4): -4.0860004
• Log P: -0.34292707
• Molar Refractivity: 53.602 cm^3
• Polarizability: 21.17821 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.476

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%