2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbutan-1-one hydrochloride

• ChemBase ID: 48836
• Molecular Formular: C11H24ClN3O2
• Molecular Mass: 265.78016
• Monoisotopic Mass: 265.1557047
• SMILES: C(=O)(N1CCN(CC1)CCO)C(N)C(C)C.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C(C(C)C)N.Cl
• InChI: InChI=1S/C11H23N3O2.ClH/c1-9(2)10(12)11(16)14-5-3-13(4-6-14)7-8-15;/h9-10,15H,3-8,12H2,1-2H3;1H
• InChIKey: ZGSYTSZSPQFJJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbutan-1-one hydrochloride
• IUPAC Traditional name: 2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methylbutan-1-one hydrochloride
• Synonyms: 2-Amino-1-[4-(2-hydroxyethyl)-1-piperazinyl]-3-methyl-1-butanone hydrochloride

Database IDs

• MDL Number: MFCD13562085
• PubChem SID: 162053599
• PubChem CID: 53409017

CALCULATED PROPERTIES

• Acid pKa: 15.593097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.868371
• LogD (pH = 7.4): -2.1130605
• Log P: -0.893789
• Molar Refractivity: 63.4509 cm^3
• Polarizability: 25.14912 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false