2-amino-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one hydrochloride

• ChemBase ID: 48826
• Molecular Formular: C10H22ClN3O
• Molecular Mass: 235.75418
• Monoisotopic Mass: 235.14514002
• SMILES: C(=O)(N1CCN(CC1)C)C(N)C(C)C.Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C10H21N3O.ClH/c1-8(2)9(11)10(14)13-6-4-12(3)5-7-13;/h8-9H,4-7,11H2,1-3H3;1H
• InChIKey: JGKLCLXRWIBQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-3-methyl-1-(4-methylpiperazin-1-yl)butan-1-one hydrochloride
• Synonyms: 2-Amino-3-methyl-1-(4-methyl-1-piperazinyl)-1-butanone hydrochloride

Database IDs

• MDL Number: MFCD13562075
• PubChem SID: 162053589
• PubChem CID: 53409034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.333502
• LogD (pH = 7.4): -1.4568567
• Log P: -0.203687
• Molar Refractivity: 57.1586 cm^3
• Polarizability: 22.680025 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false