2-(4-methylpiperazin-1-yl)-2-phenylethan-1-amine trihydrochloride

• ChemBase ID: 17132
• Molecular Formular: C13H24Cl3N3
• Molecular Mass: 328.70876
• Monoisotopic Mass: 327.10358082
• SMILES: C(N1CCN(CC1)C)(c1ccccc1)CN.Cl.Cl.Cl
• Canonical SMILES: NCC(c1ccccc1)N1CCN(CC1)C.Cl.Cl.Cl
• InChI: InChI=1S/C13H21N3.3ClH/c1-15-7-9-16(10-8-15)13(11-14)12-5-3-2-4-6-12;;;/h2-6,13H,7-11,14H2,1H3;3*1H
• InChIKey: CZGALVMMCDVPFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylpiperazin-1-yl)-2-phenylethan-1-amine trihydrochloride
• IUPAC Traditional name: 2-(4-methylpiperazin-1-yl)-2-phenylethanamine trihydrochloride
• Synonyms: 2-(4-Methyl-piperazin-1-yl)-2-phenyl-ethylamine trihydrochloride

Database IDs

• MDL Number: MFCD09037372
• PubChem SID: 160980439
• PubChem CID: 45075168

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.266172
• LogD (pH = 7.4): -1.2026069
• Log P: 1.0245454
• Molar Refractivity: 68.2708 cm^3
• Polarizability: 27.116676 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false