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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 Weight:
139.202 g/mol
Names and Synonyms:
2-Methyl-1H-Imidazole-1-Propanamine
3-(2-Methylimidazol-1-yl)propan-1-amine
3-(2-Methylimidazol-1-yl)propylamine
1-(3′-Aminopropyl)-2-methylimidazole
1-(3-Aminopropyl)-2-methylimidazole
2-Methyl-1H-imidazole-1-propanamine
Imidazole, 1-(3-aminopropyl)-2-methyl-
1H-Imidazole-1-propanamine, 2-methyl-
Identifiers:
SMILES:
Cc1nccn1CCCN
InChI:
InChI=1S/C7H13N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2-3,5,8H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.20 g/mol | Legacy Database |
| cas-boiling-point | 110-112 °C @ Press: 2-3 Torr None | Legacy Database |
| cas-canonical-smile | N=1C=CN(C1C)CCCN None | Legacy Database |
| cas-inchi | InChI=1S/C7H13N3/c1-7-9-4-6-10(7)5-2-3-8/h4,6H,2-3,5,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NDUDHWBKFFJGMA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyl-1H-imidazole-1-propanamine None | Legacy Database |
| LogP | 0.54032 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.202 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.110947416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.84 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.635400000000004 | RDKit |
