3-[2-(4-methylpiperazin-1-yl)ethyl]aniline trihydrochloride

• ChemBase ID: 246281
• Molecular Formular: C13H24Cl3N3
• Molecular Mass: 328.70876
• Monoisotopic Mass: 327.10358082
• SMILES: N1(CCc2cc(N)ccc2)CCN(CC1)C.Cl.Cl.Cl
• Canonical SMILES: CN1CCN(CC1)CCc1cccc(c1)N.Cl.Cl.Cl
• InChI: InChI=1S/C13H21N3.3ClH/c1-15-7-9-16(10-8-15)6-5-12-3-2-4-13(14)11-12;;;/h2-4,11H,5-10,14H2,1H3;3*1H
• InChIKey: JFWCQVCAHRJOPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-methylpiperazin-1-yl)ethyl]aniline trihydrochloride
• IUPAC Traditional name: 3-[2-(4-methylpiperazin-1-yl)ethyl]aniline trihydrochloride
• Synonyms: 3-[2-(4-methylpiperazin-1-yl)ethyl]aniline trihydrochloride

Database IDs

• PubChem SID: 164302191
• PubChem CID: 71757936

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.8129594
• LogD (pH = 7.4): -0.0745808
• Log P: 1.2214974
• Molar Refractivity: 70.1062 cm^3
• Polarizability: 26.637594 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.108

Product Information

• Purity: 95%