Back to Search
Molecule
2-Methyl-1H-Imidazole-1-Propanamine
CAS: 2258-21-1 · C7H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2258-21-1
- Molecular Formula
- C7H13N3
- Molecular Mass
- 139.20 g/mol
Identifiers
CAS Registry Number
2258-21-1
SMILES
Cc1nccn1CCCN
InChI Key
NDUDHWBKFFJGMA-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2-3,5,8H2,1H3
Names and Synonyms
- 2-Methyl-1H-Imidazole-1-Propanamine Systematic Name
- 1H-Imidazole-1-propanamine, 2-methyl- Synonym
- Imidazole, 1-(3-aminopropyl)-2-methyl- Synonym
- 2-Methyl-1H-imidazole-1-propanamine Synonym
- 1-(3-Aminopropyl)-2-methylimidazole Synonym
- 1-(3′-Aminopropyl)-2-methylimidazole Synonym
- 3-(2-Methylimidazol-1-yl)propylamine Synonym
- 3-(2-Methylimidazol-1-yl)propan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.20 g/mol | CAS Common Chemistry |
| 139.202 g/mol | RDKit | |
| Canonical SMILES | N=1C=CN(C1C)CCCN | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2-3,5,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDUDHWBKFFJGMA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methyl-1H-imidazole-1-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| 41.39 Ų | chempirical lib | |
| LogP | 0.54032 | RDKit |
| 0.5403 | RDKit | |
| Molar Refractivity | 40.635400000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 139.110947416 g/mol | RDKit |
| Boiling Point | 110-112 °C @ 2-3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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 |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 139.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13N3.
