tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate

• ChemBase ID: 270665
• Molecular Formular: C12H25N3O2
• Molecular Mass: 243.3458
• Monoisotopic Mass: 243.19467706
• SMILES: C(=O)(N1CCN(CC1)CCNC)OC(C)(C)C
• Canonical SMILES: CNCCN1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H25N3O2/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-5-13-4/h13H,5-10H2,1-4H3
• InChIKey: IRUJRVAXEALDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate
• Synonyms: tert-butyl 4-[2-(methylamino)ethyl]piperazine-1-carboxylate

Database IDs

• CAS Number: 539822-98-5
• MDL Number: MFCD09758985
• PubChem SID: 164326575
• PubChem CID: 23081391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6746545
• LogD (pH = 7.4): -1.885789
• Log P: 0.57303077
• Molar Refractivity: 68.463 cm^3
• Polarizability: 27.059452 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.928

Product Information

• Purity: 95%; 98%