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Tert-Butyl (3-Aminopropyl)Carbamate
CAS: 75178-96-0 | C8H18N2O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
75178-96-0
Molecular Formula:
C8H18N2O2
Molecular Mass:
174.24 g/mol
Names and Synonyms:
Tert-Butyl (3-Aminopropyl)Carbamate
Carbamic acid, N-(3-aminopropyl)-, 1,1-dimethylethyl ester
Carbamic acid, (3-aminopropyl)-, 1,1-dimethylethyl ester
N-(tert-Butoxycarbonyl)-1,3-propanediamine
N-(tert-Butyloxycarbonyl)-1,3-propanediamine
3-[(tert-Butoxycarbonyl)amino]-1-propylamine
N-tert-Butoxycarbonyl-1,3-diaminopropane
1-[(tert-Butoxycarbonyl)amino]-3-aminopropane
tert-Butyl (3-aminopropyl)carbamate
tert-Butyl N-(3-aminopropyl)carbamate
3-(tert-Butoxycarbonylamino)propylamine
N-BOC-1,3-diaminopropane
3-[N-tert-Butoxycarbonylamino]propylamine
1-[(tert-Butoxycarbonyl)amino]-3-propylamine
N-(3-Aminopropyl)carbamic acid tert-butyl ester
3-Aminopropylcarbamic acid tert-butyl ester
3-Aminopropylcarbamic acid 1,1-dimethylethyl ester
N-(3-Aminopropyl)carbamic acid tert-butyl ester
N-BOC-1,3-propanediamine
1,1-Dimethylethyl (3-aminopropyl)carbamate
(3-Aminopropyl)-carbamic acid tert-butyl ester
2-methylpropan-2-yl (3-aminopropyl)carbamate
N-Boc-1,3-propylenediamine
Boc-1,3-diaminopropane
Identifiers:
SMILES:
CC(C)(C)OC(O)=NCCCN
InChI:
InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)
Key Properties
Melting Point
106-108 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.24399999999994 g/mol | RDKit | |
| 174.136827816 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCCCN | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=POHWAQLZBIMPRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-108 °C | CAS Common Chemistry |
| Name | tert-Butyl (3-aminopropyl)carbamate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 67.84 Ų | RDKit |
| LogP | 1.0643 | RDKit |
| Molar Refractivity | 49.44020000000002 | RDKit |
