1-[4-(2-aminoethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one

• ChemBase ID: 117723
• Molecular Formular: C11H23N3O
• Molecular Mass: 213.31982
• Monoisotopic Mass: 213.18411237
• SMILES: C(=O)(N1CCN(CC1)CCN)C(C)(C)C
• Canonical SMILES: NCCN1CCN(CC1)C(=O)C(C)(C)C
• InChI: InChI=1S/C11H23N3O/c1-11(2,3)10(15)14-8-6-13(5-4-12)7-9-14/h4-9,12H2,1-3H3
• InChIKey: YQDAOXGHUBVCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-aminoethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-[4-(2-aminoethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
• Synonyms: {2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl}amine

Database IDs

• MDL Number: MFCD10015954
• PubChem SID: 162102521
• PubChem CID: 28705740

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7702012
• LogD (pH = 7.4): -1.6741161
• Log P: 0.266736
• Molar Refractivity: 61.9616 cm^3
• Polarizability: 24.521858 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.45

Product Information

• Purity: 95+%