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Molecule
1,1-Dimethylethyl 13-Amino-5,8,11-Trioxa-2-Azatridecanoate
CAS: 101187-40-0 · C13H28N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101187-40-0
- Molecular Formula
- C13H28N2O5
- Molecular Mass
- 292.38 g/mol
Identifiers
CAS Registry Number
101187-40-0
SMILES
CC(C)(C)OC(O)=NCCOCCOCCOCCN
InChI Key
CUPBLDPRUBNAIE-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,1-Dimethylethyl 13-Amino-5,8,11-Trioxa-2-Azatridecanoate Systematic Name
- 5,8,11-Trioxa-2-azatridecanoic acid, 13-amino-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl 13-amino-5,8,11-trioxa-2-azatridecanoate Synonym
- tert-Butyl (2-(2-(2-(2-aminoethoxy)ethoxy)ethoxy)ethyl)carbamate Synonym
- tert-Butyl N-(2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 | chempirical lib |
| Molecular Mass | 292.38 g/mol | CAS Common Chemistry |
| 292.376 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCCOCCOCCOCCN | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=CUPBLDPRUBNAIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 13-amino-5,8,11-trioxa-2-azatridecanoate | CAS Common Chemistry |
| Ring Count | 0 | RDKit |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Topological Polar Surface Area | 95.53 Ų | RDKit |
| LogP | 0.7240000000000018 | RDKit |
| 0.724 | RDKit | |
| Molar Refractivity | 77.28020000000005 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9231 | RDKit |
| 0.92 | chempirical lib | |
| Exact Mass | 292.199821996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 292.38 g/mol. Edit any field — others recompute live.
