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Molecule
1H-Imidazole-1-Propanamine
CAS: 5036-48-6 · C6H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5036-48-6
- Molecular Formula
- C6H11N3
- Molecular Mass
- 125.18 g/mol
Identifiers
CAS Registry Number
5036-48-6
SMILES
NCCCn1ccnc1
InChI Key
KDHWOCLBMVSZPG-UHFFFAOYSA-N
InChI
InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2
Names and Synonyms
- 1H-Imidazole-1-Propanamine Synonym
- 1H-Imidazole-1-propanamine Synonym
- Imidazole, 1-(3-aminopropyl)- Synonym
- 1-(3-Aminopropyl)imidazole Synonym
- 3-(1-Imidazolyl)propylamine Synonym
- N-(3-Aminopropyl)imidazole Synonym
- 3-(1H-Imidazol-1-yl)propylamine Synonym
- PC CAT API Synonym
- 3-(1H-1-Imidazolyl)-1-propanamine Synonym
- 1-(3-Aminopropyl)-1H-imidazole Synonym
- 3-(Imidazol-1-yl)propylamine Synonym
- Lupragen API Synonym
- 1-(3′-Aminopropyl)imidazole Synonym
- N-[3-(1H-Imidazol-1-yl)propyl]amine Synonym
- 3-(1H-Imidazol-1-yl)-1-propylamine Synonym
- 3-Aminopropylimidazole Synonym
- 3-(1H-Imidazol-1-yl)propan-1-amine Synonym
- 3-(1H-Imidazol-1-yl)propanamine Synonym
- 1-(3-Aminopropanyl)imidazole Synonym
- 3-Imidazol-1-ylpropan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.18 g/mol | CAS Common Chemistry |
| 125.17499999999997 g/mol | RDKit | |
| 125.175 g/mol | RDKit | |
| 126.183 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=CN(C1)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C6H11N3/c7-2-1-4-9-5-3-8-6-9/h3,5-6H,1-2,4,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KDHWOCLBMVSZPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Imidazole-1-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.84 Ų | RDKit |
| LogP | 0.23189999999999955 | RDKit |
| 0.2319 | RDKit | |
| Molar Refractivity | 35.8984 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 125.09529735199999 g/mol | RDKit |
| Boiling Point | 98-100 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 125.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11N3.
