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

• ChemBase ID: 261336
• Molecular Formular: C13H23Cl2N3O
• Molecular Mass: 308.24722
• Monoisotopic Mass: 307.12181773
• SMILES: N1(c2ccc(cc2)OC)CCN(CC1)CCN.Cl.Cl
• Canonical SMILES: NCCN1CCN(CC1)c1ccc(cc1)OC.Cl.Cl
• InChI: InChI=1S/C13H21N3O.2ClH/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;2*1H
• InChIKey: WYFPUPDKSMVZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12912859
• PubChem SID: 164317246
• PubChem CID: 45791773

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: 89 - 91°C
• Hydrophobicity(logP): 1.604

Product Information

• Purity: 95%