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Molecule
1,3-Dimethylamylamine
CAS: 105-41-9 · C7H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105-41-9
- Molecular Formula
- C7H17N
- Molecular Mass
- 115.22 g/mol
Identifiers
CAS Registry Number
105-41-9
SMILES
CCC(C)CC(C)N
InChI Key
YAHRDLICUYEDAU-UHFFFAOYSA-N
InChI
InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3
Names and Synonyms
- 1,3-Dimethylamylamine Systematic Name
- 2-Hexanamine, 4-methyl- Synonym
- Pentylamine, 1,3-dimethyl- Synonym
- 4-Methyl-2-hexanamine Synonym
- 2-Amino-4-methylhexane Synonym
- 1,3-Dimethylamylamine Synonym
- 1,3-Dimethylpentylamine Synonym
- Forthane Synonym
- 4-Methyl-2-hexylamine Synonym
- Forthan Synonym
- 1,3-Dimethylpentanamine Synonym
- Methylhexaneamine Synonym
- NSC 1106 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.22 g/mol | CAS Common Chemistry |
| Boiling Point | 132.5 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C)CC(C)CC | CAS Common Chemistry |
| Density | 0.7620-0.7655 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/C7H17N/c1-4-6(2)5-7(3)8/h6-7H,4-5,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YAHRDLICUYEDAU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dimethylamylamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.7698 | RDKit |
| Molar Refractivity | 37.72139999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 115.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 115.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H17N.
