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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 Mass:
105.14 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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.14 g/mol | CAS Common Chemistry |
| 105.13699999999999 g/mol | RDKit | |
| 105.078978592 g/mol | RDKit | |
| Canonical SMILES | OCC(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WOMTYMDHLQTCHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylamino)-1,2-propanediol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
| LogP | -1.4410000000000003 | RDKit |
| Molar Refractivity | 27.019299999999994 | RDKit |
