2-(4-{2-[4-(2-aminoethyl)phenoxy]ethyl}piperazin-1-yl)ethan-1-ol trihydrochloride

• ChemBase ID: 245808
• Molecular Formular: C16H30Cl3N3O2
• Molecular Mass: 402.7873
• Monoisotopic Mass: 401.14036026
• SMILES: N1(CCN(CC1)CCO)CCOc1ccc(cc1)CCN.Cl.Cl.Cl
• Canonical SMILES: NCCc1ccc(cc1)OCCN1CCN(CC1)CCO.Cl.Cl.Cl
• InChI: InChI=1S/C16H27N3O2.3ClH/c17-6-5-15-1-3-16(4-2-15)21-14-12-19-9-7-18(8-10-19)11-13-20;;;/h1-4,20H,5-14,17H2;3*1H
• InChIKey: BCNVITNHTCYQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{2-[4-(2-aminoethyl)phenoxy]ethyl}piperazin-1-yl)ethan-1-ol trihydrochloride
• IUPAC Traditional name: 2-(4-{2-[4-(2-aminoethyl)phenoxy]ethyl}piperazin-1-yl)ethanol trihydrochloride
• Synonyms: 2-(4-{2-[4-(2-aminoethyl)phenoxy]ethyl}piperazin-1-yl)ethan-1-ol trihydrochloride

Database IDs

• MDL Number: MFCD23144155
• PubChem SID: 164301718
• PubChem CID: 71757807

CALCULATED PROPERTIES

• Acid pKa: 15.593099
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.142406
• LogD (pH = 7.4): -2.6860578
• Log P: 0.4056663
• Molar Refractivity: 86.1111 cm^3
• Polarizability: 33.81498 Å^3
• Polar Surface Area: 61.96 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0070

Product Information

• Purity: 95%