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3-(Dimethylamino)-1-Propanol
CAS: 3179-63-3 | C5H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3179-63-3
Molecular Formula:
C5H13NO
Molecular Weight:
103.16499999999999 g/mol
Names and Synonyms:
3-(Dimethylamino)-1-Propanol
3-(Dimethylamino)propyl alcohol
NSC 62086
N,N-Dimethyl-3-aminopropanol
Dimethylpropanolamine
N,N-Dimethylpropanolamine
N,N-Dimethyl-3-hydroxypropylamine
3-(N,N-Dimethylamino)-1-propanol
N,N-Dimethyl-3-amino-1-propanol
3-(N,N-Dimethylamino)propanol
3-(Dimethylamino)propanol
1-Dimethylamino-3-propanol
γ-(Dimethylamino)propanol
N,N-Dimethyl-γ-aminopropanol
3-(Dimethylamino)-1-propanol
1-Propanol, 3-(dimethylamino)-
Identifiers:
SMILES:
CN(C)CCCO
InChI:
InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 103.16499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.099714036 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 23.47 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.06960000000000005 | RDKit |
| molecular_mass | 103.17 g/mol | Legacy Database |
| density | 0.88 g/cm³ | Legacy Database |
| cas-boiling-point | 163.5 °C None | Legacy Database |
| cas-canonical-smile | OCCCN(C)C None | Legacy Database |
| cas-density | 0.8816 g/cm3 @ Temp: 21 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H13NO/c1-6(2)4-3-5-7/h7H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PYSGFFTXMUWEOT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 145-147 °C None | Legacy Database |
| cas-name | 3-(Dimethylamino)-1-propanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.256799999999984 | RDKit |
