2-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-amine trihydrochloride

• ChemBase ID: 261486
• Molecular Formular: C13H24Cl3N3O
• Molecular Mass: 344.70816
• Monoisotopic Mass: 343.09849544
• SMILES: N1(c2ccc(cc2)OC)CCN(CC1)CCN.Cl.Cl.Cl
• Canonical SMILES: NCCN1CCN(CC1)c1ccc(cc1)OC.Cl.Cl.Cl
• InChI: InChI=1S/C13H21N3O.3ClH/c1-17-13-4-2-12(3-5-13)16-10-8-15(7-6-14)9-11-16;;;/h2-5H,6-11,14H2,1H3;3*1H
• InChIKey: YMPAYXFKEAEQBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-amine trihydrochloride
• IUPAC Traditional name: 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanamine trihydrochloride
• Synonyms: 2-[4-(4-methoxyphenyl)piperazin-1-yl]ethan-1-amine trihydrochloride

Database IDs

• MDL Number: MFCD12912900
• PubChem SID: 164317396
• PubChem CID: 45791810

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4317176
• LogD (pH = 7.4): -0.98534447
• Log P: 0.97375417
• Molar Refractivity: 70.9497 cm^3
• Polarizability: 27.364342 Å^3
• Polar Surface Area: 41.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%