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3-(Methylamino)-1,2-Propanediol
CAS: 40137-22-2 | C4H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40137-22-2
Molecular Formula:
C4H11NO2
Molecular Weight:
105.13699999999999 g/mol
Names and Synonyms:
3-(Methylamino)-1,2-Propanediol
1,2-Propanediol, 3-(methylamino)-
3-(Methylamino)-1,2-propanediol
N-Methyl-β,γ-dihydroxypropylamine
N-Methylglycerylamine
N-Methyl-2,3-dihydroxypropylamine
2,3-Dihydroxy-N-methylpropylamine
1-(N-Methylamino)propane-2,3-diol
1-(Methylamino)-2,3-propanediol
(2,3-Dihydroxypropyl)methylamine
N-Methyl-2,3-dihydroxy-1-propanamine
Methyl(2,3-dihydroxypropyl)amine
N-Methyl-N-(2,3-dihydroxypropyl)amine
N-Methyl-3-aminopropane-1,2-diol
Identifiers:
SMILES:
CNCC(O)CO
InChI:
InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3
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 | 105.14 g/mol | Legacy Database |
| cas-canonical-smile | OCC(O)CNC None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WOMTYMDHLQTCHY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(Methylamino)-1,2-propanediol None | Legacy Database |
| LogP | -1.4410000000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 105.13699999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 105.078978592 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 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 | 52.489999999999995 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.019299999999994 | RDKit |
