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

• ChemBase ID: 48856
• Molecular Formular: C15H24ClN3O
• Molecular Mass: 297.82356
• Monoisotopic Mass: 297.16079008
• SMILES: C(=O)(N1CCN(Cc2ccccc2)CC1)C(N)(C)C.Cl
• Canonical SMILES: O=C(C(N)(C)C)N1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H23N3O.ClH/c1-15(2,16)14(19)18-10-8-17(9-11-18)12-13-6-4-3-5-7-13;/h3-7H,8-12,16H2,1-2H3;1H
• InChIKey: XVTTZXIFFUFIFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562105
• PubChem SID: 162053619
• PubChem CID: 53408998

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1285799
• LogD (pH = 7.4): -0.3064333
• Log P: 1.0660567
• Molar Refractivity: 77.4889 cm^3
• Polarizability: 30.440933 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