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Molecule
3-(Methylamino)-1,2-Propanediol
CAS: 40137-22-2 · C4H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40137-22-2
- Molecular Formula
- C4H11NO2
- Molecular Mass
- 105.14 g/mol
Identifiers
CAS Registry Number
40137-22-2
SMILES
CNCC(O)CO
InChI Key
WOMTYMDHLQTCHY-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NO2/c1-5-2-4(7)3-6/h4-7H,2-3H2,1H3
Names and Synonyms
- 3-(Methylamino)-1,2-Propanediol Synonym
- 1,2-Propanediol, 3-(methylamino)- Synonym
- 3-(Methylamino)-1,2-propanediol Synonym
- N-Methyl-β,γ-dihydroxypropylamine Synonym
- N-Methylglycerylamine Synonym
- N-Methyl-2,3-dihydroxypropylamine Synonym
- 2,3-Dihydroxy-N-methylpropylamine Synonym
- 1-(N-Methylamino)propane-2,3-diol Synonym
- 1-(Methylamino)-2,3-propanediol Synonym
- (2,3-Dihydroxypropyl)methylamine Synonym
- N-Methyl-2,3-dihydroxy-1-propanamine Synonym
- Methyl(2,3-dihydroxypropyl)amine Synonym
- N-Methyl-N-(2,3-dihydroxypropyl)amine Synonym
- N-Methyl-3-aminopropane-1,2-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.14 g/mol | CAS Common Chemistry |
| 105.13699999999999 g/mol | RDKit | |
| 105.137 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 |
| 52.49 Ų | RDKit | |
| LogP | -1.4410000000000003 | RDKit |
| -1.441 | RDKit | |
| Molar Refractivity | 27.019299999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 105.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 105.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11NO2.
