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

• ChemBase ID: 48713
• Molecular Formular: C13H20ClN3O
• Molecular Mass: 269.7704
• Monoisotopic Mass: 269.12948996
• SMILES: N1(C(=O)CN)CCN(Cc2ccccc2)CC1.Cl
• Canonical SMILES: NCC(=O)N1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H19N3O.ClH/c14-10-13(17)16-8-6-15(7-9-16)11-12-4-2-1-3-5-12;/h1-5H,6-11,14H2;1H
• InChIKey: DQEGNXONLSFMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-(4-benzylpiperazin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-(4-benzylpiperazin-1-yl)ethanone hydrochloride
• Synonyms: 2-Amino-1-(4-benzyl-1-piperazinyl)-1-ethanone hydrochloride

Database IDs

• MDL Number: MFCD13561980
• PubChem SID: 162053476
• PubChem CID: 56831800

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7227204
• LogD (pH = 7.4): -0.8452604
• Log P: 0.064526655
• Molar Refractivity: 68.2817 cm^3
• Polarizability: 26.752369 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false