4-(4-ethylpiperazin-1-yl)-2-methylaniline hydrochloride

• ChemBase ID: 235380
• Molecular Formular: C13H22ClN3
• Molecular Mass: 255.78688
• Monoisotopic Mass: 255.1502254
• SMILES: N1(c2cc(c(cc2)N)C)CCN(CC1)CC.Cl
• Canonical SMILES: CCN1CCN(CC1)c1ccc(c(c1)C)N.Cl
• InChI: InChI=1S/C13H21N3.ClH/c1-3-15-6-8-16(9-7-15)12-4-5-13(14)11(2)10-12;/h4-5,10H,3,6-9,14H2,1-2H3;1H
• InChIKey: VKPUJKKRSWXJPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethylpiperazin-1-yl)-2-methylaniline hydrochloride
• IUPAC Traditional name: 4-(4-ethylpiperazin-1-yl)-2-methylaniline hydrochloride
• Synonyms: 4-(4-ethylpiperazin-1-yl)-2-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD08692006
• PubChem SID: 164291290
• PubChem CID: 43810423

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0425301
• LogD (pH = 7.4): 0.98944896
• Log P: 1.9697126
• Molar Refractivity: 71.0269 cm^3
• Polarizability: 26.237194 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 1.278

Product Information

• Purity: 95%
• Salt Data: HCl