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

• ChemBase ID: 269638
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)C)CCN(CC1)CCOc1ccc(cc1)CCN
• Canonical SMILES: NCCc1ccc(cc1)OCCN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C16H25N3O2/c1-14(20)19-10-8-18(9-11-19)12-13-21-16-4-2-15(3-5-16)6-7-17/h2-5H,6-13,17H2,1H3
• InChIKey: GCVSBTVGTCLACU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13636612
• PubChem SID: 164325548
• PubChem CID: 43253545

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.0205936
• LogD (pH = 7.4): -2.1033227
• Log P: 0.32266262
• Molar Refractivity: 84.09 cm^3
• Polarizability: 32.87341 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.972

Product Information

• Purity: 95%