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2-Aminoheptane
CAS: 123-82-0 | C7H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123-82-0
Molecular Formula:
C7H17N
Molecular Weight:
115.22 g/mol
Names and Synonyms:
2-Aminoheptane
2-Aminoheptane
Heptamine (sympathomimetic)
2-Heptylamine
Tuaminoheptane
Tuamine
Rineptil
1-Methylhexylamine
Armeen L-7
Hexylamine, 1-methyl-
NSC 27160
NSC 1091
(RS)-2-aminoheptane
dl-2-Aminoheptane
(±)-2-Aminoheptane
DL-1-Methylhexylamine
1-Methylhexanamine
Tuaminoheptan
Heptin
Rineptyl
Heptamine
2-Heptanamine
Identifiers:
SMILES:
CCCCCC(C)N
InChI:
InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3
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 | 115.22 g/mol | Legacy Database |
| density | 0.76 g/cm³ | Legacy Database |
| cas-boiling-point | 142 °C None | Legacy Database |
| cas-canonical-smile | NC(C)CCCCC None | Legacy Database |
| cas-density | 0.7629 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H17N/c1-3-4-5-6-7(2)8/h7H,3-6,8H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VSRBKQFNFZQRBM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 101-102 °C None | Legacy Database |
| cas-name | 2-Aminoheptane None | Legacy Database |
| LogP | 1.9139000000000002 | RDKit |
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 | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.79139999999999 | RDKit |
