2-(4-ethylpiperazin-1-yl)aniline

• ChemBase ID: 14946
• Molecular Formular: C12H19N3
• Molecular Mass: 205.29936
• Monoisotopic Mass: 205.15789762
• SMILES: c1(N2CCN(CC2)CC)c(cccc1)N
• Canonical SMILES: CCN1CCN(CC1)c1ccccc1N
• InChI: InChI=1S/C12H19N3/c1-2-14-7-9-15(10-8-14)12-6-4-3-5-11(12)13/h3-6H,2,7-10,13H2,1H3
• InChIKey: LADVCVCLTOOIQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)aniline
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)aniline
• Synonyms: 2-(4-Ethyl-piperazin-1-yl)-phenylamine; 2-(4-ethylpiperazin-1-yl)aniline

Database IDs

• CAS Number: 801227-61-2
• MDL Number: MFCD05240215
• PubChem SID: 160978253
• PubChem CID: 1096256

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0947213
• LogD (pH = 7.4): 0.6812624
• Log P: 1.4562912
• Molar Refractivity: 65.9857 cm^3
• Polarizability: 24.472607 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40 - 42°C
• Hydrophobicity(logP): 0.829

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%