2-(methylamino)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride

• ChemBase ID: 243045
• Molecular Formular: C15H24ClN3O
• Molecular Mass: 297.82356
• Monoisotopic Mass: 297.16079008
• SMILES: N1(C(=O)CNC)CCN(Cc2cc(ccc2)C)CC1.Cl
• Canonical SMILES: CNCC(=O)N1CCN(CC1)Cc1cccc(c1)C.Cl
• InChI: InChI=1S/C15H23N3O.ClH/c1-13-4-3-5-14(10-13)12-17-6-8-18(9-7-17)15(19)11-16-2;/h3-5,10,16H,6-9,11-12H2,1-2H3;1H
• InChIKey: VDXKMKFWUXBSCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(methylamino)-1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethanone hydrochloride
• Synonyms: N-methyl-N-{2-[4-(3-methylbenzyl)piperazin-1-yl]-2-oxoethyl}amine hydrochloride

Database IDs

• MDL Number: MFCD08448130
• PubChem SID: 164298955
• PubChem CID: 43810429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.3283527
• LogD (pH = 7.4): -0.52446306
• Log P: 1.0105284
• Molar Refractivity: 78.0975 cm^3
• Polarizability: 30.36216 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.068

Product Information

• Purity: 95%
• Salt Data: HCl