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Molecule
1,1-Dimethylethyl N-(4-Aminobutyl)-N-Methylcarbamate
CAS: 144222-23-1 · C10H22N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 144222-23-1
- Molecular Formula
- C10H22N2O2
- Molecular Mass
- 202.30 g/mol
Identifiers
CAS Registry Number
144222-23-1
SMILES
CN(CCCCN)C(=O)OC(C)(C)C
InChI Key
CIZQQISFIQZTDF-UHFFFAOYSA-N
InChI
InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12(4)8-6-5-7-11/h5-8,11H2,1-4H3
Names and Synonyms
- 1,1-Dimethylethyl N-(4-Aminobutyl)-N-Methylcarbamate Systematic Name
- Carbamic acid, N-(4-aminobutyl)-N-methyl-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (4-aminobutyl)methyl-, 1,1-dimethylethyl ester Synonym
- 1,1-Dimethylethyl N-(4-aminobutyl)-N-methylcarbamate Synonym
- tert-Butyl N-(4-aminobutyl)-N-(methyl)carbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.30 g/mol | CAS Common Chemistry |
| 202.298 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)N(C)CCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C10H22N2O2/c1-10(2,3)14-9(13)12(4)8-6-5-7-11/h5-8,11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CIZQQISFIQZTDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl N-(4-aminobutyl)-N-methylcarbamate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.56 Ų | RDKit |
| 55.33 Ų | chempirical lib | |
| LogP | 1.5921999999999996 | RDKit |
| 1.5922 | RDKit | |
| Molar Refractivity | 57.152400000000036 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 202.168127944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 202.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22N2O2.
