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

• ChemBase ID: 255288
• Molecular Formular: C12H21Cl2N3
• Molecular Mass: 278.22124
• Monoisotopic Mass: 277.11125305
• SMILES: N1(c2ccc(N)cc2)CCN(CC1)CC.Cl.Cl
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cc1)N.Cl.Cl
• InChI: InChI=1S/C12H19N3.2ClH/c1-2-14-7-9-15(10-8-14)12-5-3-11(13)4-6-12;;/h3-6H,2,7-10,13H2,1H3;2*1H
• InChIKey: WTNNXRSIFHLJQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazin-1-yl)aniline dihydrochloride
• IUPAC Traditional name: 4-(4-ethylpiperazin-1-yl)aniline dihydrochloride
• Synonyms: 4-(4-ethylpiperazin-1-yl)aniline dihydrochloride

Database IDs

• MDL Number: MFCD09971522
• PubChem SID: 164311198
• PubChem CID: 42917406

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6042123
• LogD (pH = 7.4): 0.49566638
• Log P: 1.4562912
• Molar Refractivity: 65.9857 cm^3
• Polarizability: 24.470936 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.829

Product Information

• Purity: 95%