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2-Amino-2-Methyl-1,3-Propanediol
CAS: 115-69-5 | C4H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-69-5
Molecular Formula:
C4H11NO2
Molecular Weight:
105.13699999999999 g/mol
Names and Synonyms:
2-Amino-2-Methyl-1,3-Propanediol
1,3-Propanediol, 2-amino-2-methyl-
2-Amino-2-methyl-1,3-propanediol
Aminoglycol
AMPD
1,1-Di(hydroxymethyl)ethylamine
1,3-Dihydroxy-2-amino-2-methylpropane
1,3-Dihydroxy-2-methyl-2-propylamine
2-Methyl-2-amino-1,3-propanediol
Amediol
Ammediol
Bis
2-Amino-2-methylpropan-1,3-diol
NSC 6364
AMPD Ultra PC
2-Amino-2-methyl-1,3-propanol
2-Amino-2-methylpropane-l,3-diol
Identifiers:
SMILES:
CC(N)(CO)CO
InChI:
InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3
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-boiling-point | 151-152 °C None | Legacy Database |
| cas-canonical-smile | OCC(N)(C)CO None | Legacy Database |
| cas-inchi | InChI=1S/C4H11NO2/c1-4(5,2-6)3-7/h6-7H,2-3,5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UXFQFBNBSPQBJW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 110 °C None | Legacy Database |
| cas-name | 2-Amino-2-methyl-1,3-propanediol None | Legacy Database |
| LogP | -1.3116 | 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 | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 66.48 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.763999999999996 | RDKit |
