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1,2-Dimethylpropylamine
CAS: 598-74-3 | C5H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
598-74-3
Molecular Formula:
C5H13N
Molecular Weight:
87.16600000000001 g/mol
Names and Synonyms:
1,2-Dimethylpropylamine
Synonym
2-Butanamine, 3-methyl-
Synonym
Propylamine, 1,2-dimethyl-
Synonym
3-Methyl-2-butanamine
Synonym
3-Methyl-2-aminobutane
Synonym
2-Amino-3-methylbutane
Synonym
1,2-Dimethylpropylamine
Synonym
1,2-Dimethylpropanamine
Synonym
(±)-3-Methyl-2-butanamine
Synonym
(±)-3-Methyl-2-butylamine
Synonym
3-Methyl-2-butylamine
Synonym
(3-Methylbutan-2-yl)amine
Synonym
Identifiers:
SMILES:
CC(C)C(C)N
InChI:
InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 87.17 g/mol | Legacy Database |
| density | 0.75 g/cm³ | Legacy Database |
| cas-boiling-point | 85.5 °C None | Legacy Database |
| cas-canonical-smile | NC(C)C(C)C None | Legacy Database |
| cas-density | 0.7478 g/cm3 @ Temp: 23 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=JOZZAIIGWFLONA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -50 °C None | Legacy Database |
| cas-name | 1,2-Dimethylpropylamine None | Legacy Database |
| LogP | 0.9896 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 87.16600000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 87.10479941599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 28.48739999999999 | RDKit |