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

• ChemBase ID: 52578
• Molecular Formular: C13H26N2O2
• Molecular Mass: 242.35774
• Monoisotopic Mass: 242.19942808
• SMILES: C1CN(CCC1CCNC)C(=O)OC(C)(C)C
• Canonical SMILES: CNCCC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H26N2O2/c1-13(2,3)17-12(16)15-9-6-11(7-10-15)5-8-14-4/h11,14H,5-10H2,1-4H3
• InChIKey: PAWONGOVVNXTDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 896103-62-1
• MDL Number: MFCD14584451
• PubChem SID: 162057341
• PubChem CID: 46835695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6736697
• LogD (pH = 7.4): -1.3187225
• Log P: 1.5612885
• Molar Refractivity: 69.3409 cm^3
• Polarizability: 27.371313 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%