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1,3-Dimethylamylamine
CAS: 105-41-9 | C7H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-41-9
Molecular Formula:
C7H17N
Molecular Weight:
115.22 g/mol
Names and Synonyms:
1,3-Dimethylamylamine
NSC 1106
Methylhexaneamine
1,3-Dimethylpentanamine
Forthan
4-Methyl-2-hexylamine
Forthane
1,3-Dimethylpentylamine
1,3-Dimethylamylamine
2-Amino-4-methylhexane
4-Methyl-2-hexanamine
Pentylamine, 1,3-dimethyl-
2-Hexanamine, 4-methyl-
Identifiers:
SMILES:
CCC(C)CC(C)N
InChI:
InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.22 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.136099544 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7698 | RDKit |
| molecular_mass | 115.22 g/mol | Legacy Database |
| cas-boiling-point | 132.5 °C None | Legacy Database |
| cas-canonical-smile | NC(C)CC(C)CC None | Legacy Database |
| cas-density | 0.7620-0.7655 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YAHRDLICUYEDAU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1,3-Dimethylamylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.72139999999999 | RDKit |
