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Molecule
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
Identifiers
CAS Registry Number
75178-96-0
SMILES
CC(C)(C)OC(O)=NCCCN
InChI Key
POHWAQLZBIMPRN-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O2/c1-8(2,3)12-7(11)10-6-4-5-9/h4-6,9H2,1-3H3,(H,10,11)
Names and Synonyms
- Tert-Butyl (3-Aminopropyl)Carbamate Common Name
- Carbamic acid, N-(3-aminopropyl)-, 1,1-dimethylethyl ester Synonym
- Carbamic acid, (3-aminopropyl)-, 1,1-dimethylethyl ester Synonym
- N-(tert-Butoxycarbonyl)-1,3-propanediamine Synonym
- N-(tert-Butyloxycarbonyl)-1,3-propanediamine Synonym
- 3-[(tert-Butoxycarbonyl)amino]-1-propylamine Synonym
- N-tert-Butoxycarbonyl-1,3-diaminopropane Synonym
- 1-[(tert-Butoxycarbonyl)amino]-3-aminopropane Synonym
- tert-Butyl (3-aminopropyl)carbamate Synonym
- tert-Butyl N-(3-aminopropyl)carbamate Synonym
- 3-(tert-Butoxycarbonylamino)propylamine Synonym
- N-BOC-1,3-diaminopropane Synonym
- 3-[N-tert-Butoxycarbonylamino]propylamine Synonym
- 1-[(tert-Butoxycarbonyl)amino]-3-propylamine Synonym
- N-(3-Aminopropyl)carbamic acid tert-butyl ester Synonym
- 3-Aminopropylcarbamic acid tert-butyl ester Synonym
- 3-Aminopropylcarbamic acid 1,1-dimethylethyl ester Synonym
- N-(3-Aminopropyl)carbamic acid tert-butyl ester Synonym
- N-BOC-1,3-propanediamine Synonym
- 1,1-Dimethylethyl (3-aminopropyl)carbamate Synonym
- (3-Aminopropyl)-carbamic acid tert-butyl ester Synonym
- 2-methylpropan-2-yl (3-aminopropyl)carbamate Synonym
- N-Boc-1,3-propylenediamine Synonym
- Boc-1,3-diaminopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.24399999999994 g/mol | RDKit | |
| 174.244 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 174.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 174.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18N2O2.
