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

• ChemBase ID: 11553
• Molecular Formular: C8H19N3
• Molecular Mass: 157.25656
• Monoisotopic Mass: 157.15789762
• SMILES: N1(CCN(CC1)CCN)CC
• Canonical SMILES: NCCN1CCN(CC1)CC
• InChI: InChI=1S/C8H19N3/c1-2-10-5-7-11(4-3-9)8-6-10/h2-9H2,1H3
• InChIKey: SHUQIGHJQMJUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)ethanamine
• Synonyms: 2-(4-Ethyl-piperazin-1-yl)-ethylamine; 2-(4-ethylpiperazin-1-yl)ethanamine

Database IDs

• CAS Number: 4489-46-7
• MDL Number: MFCD03021426
• PubChem SID: 160974860
• PubChem CID: 776622

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.213878
• LogD (pH = 7.4): -3.4326096
• Log P: -0.4028868
• Molar Refractivity: 48.7366 cm^3
• Polarizability: 19.332188 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.692

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%