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1,4-Dimethylpentylamine
CAS: 28292-43-5 | C7H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
28292-43-5
Molecular Formula:
C7H17N
Molecular Mass:
115.22 g/mol
Names and Synonyms:
1,4-Dimethylpentylamine
2-Hexanamine, 5-methyl-
Pentylamine, 1,4-dimethyl-
5-Methyl-2-hexanamine
1,4-Dimethylpentylamine
2-Amino-5-methylhexane
5-Methyl-2-hexylamine
(±)-2-Amino-5-methylhexane
dl-2-Amino-5-methylhexane
NSC 73708
Identifiers:
SMILES:
CC(C)CCC(C)N
InChI:
InChI=1S/C7H17N/c1-6(2)4-5-7(3)8/h6-7H,4-5,8H2,1-3H3
Key Properties
Boiling Point
131-133 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.22 g/mol | CAS Common Chemistry |
| 115.136099544 g/mol | RDKit | |
| Boiling Point | 131-133 °C | CAS Common Chemistry |
| Canonical SMILES | NC(C)CCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H17N/c1-6(2)4-5-7(3)8/h6-7H,4-5,8H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZCBXLKODYZSDJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Dimethylpentylamine | 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 | RDKit |
