tert-butyl N-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)carbamate

• ChemBase ID: 180541
• Molecular Formular: C13H28N2O5
• Molecular Mass: 292.37182
• Monoisotopic Mass: 292.19982201
• SMILES: C(=O)(NCCOCCOCCOCCN)OC(C)(C)C
• Canonical SMILES: NCCOCCOCCOCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H28N2O5/c1-13(2,3)20-12(16)15-5-7-18-9-11-19-10-8-17-6-4-14/h4-11,14H2,1-3H3,(H,15,16)
• InChIKey: CUPBLDPRUBNAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)carbamate
• Synonyms: Tert-butyl 2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)ethylcarbamate

Database IDs

• CAS Number: 101187-40-0
• PubChem SID: 164236451
• PubChem CID: 10493865

CALCULATED PROPERTIES

• Acid pKa: 14.565774
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0543756
• LogD (pH = 7.4): -2.0786872
• Log P: -0.071271814
• Molar Refractivity: 75.8721 cm^3
• Polarizability: 30.239471 Å^3
• Polar Surface Area: 92.04 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true