1-(4-benzylpiperazin-1-yl)-2-(methylamino)ethan-1-one hydrochloride

• ChemBase ID: 48770
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: N1(C(=O)CNC)CCN(Cc2ccccc2)CC1.Cl
• Canonical SMILES: CNCC(=O)N1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H21N3O.ClH/c1-15-11-14(18)17-9-7-16(8-10-17)12-13-5-3-2-4-6-13;/h2-6,15H,7-12H2,1H3;1H
• InChIKey: CKHBUTWWVPVHSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-2-(methylamino)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-2-(methylamino)ethanone hydrochloride
• Synonyms: N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-N-methylamine hydrochloride; 1-(4-Benzyl-1-piperazinyl)-2-(methylamino)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD07289870
• PubChem SID: 162053533
• PubChem CID: 16246023

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7780325
• LogD (pH = 7.4): -1.0237238
• Log P: 0.49710706
• Molar Refractivity: 73.0563 cm^3
• Polarizability: 28.596487 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.569

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Salt Data: HCl