2-methylpropyl 4-(2-aminoethyl)piperazine-1-carboxylate

• ChemBase ID: 117719
• Molecular Formular: C11H23N3O2
• Molecular Mass: 229.31922
• Monoisotopic Mass: 229.17902699
• SMILES: C(=O)(N1CCN(CC1)CCN)OCC(C)C
• Canonical SMILES: NCCN1CCN(CC1)C(=O)OCC(C)C
• InChI: InChI=1S/C11H23N3O2/c1-10(2)9-16-11(15)14-7-5-13(4-3-12)6-8-14/h10H,3-9,12H2,1-2H3
• InChIKey: NVFILCVLEDPNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 4-(2-aminoethyl)piperazine-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 4-(2-aminoethyl)piperazine-1-carboxylate
• Synonyms: isobutyl 4-(2-aminoethyl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD11620520
• PubChem SID: 162102557
• PubChem CID: 43252374

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7145197
• LogD (pH = 7.4): -1.6103308
• Log P: 0.3307939
• Molar Refractivity: 63.627 cm^3
• Polarizability: 25.220654 Å^3
• Polar Surface Area: 58.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.052

Product Information

• Purity: 95+%