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1,3-Diamino-2-Propanol
CAS: 616-29-5 | C3H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
616-29-5
Molecular Formula:
C3H10N2O
Molecular Weight:
90.12600000000002 g/mol
Names and Synonyms:
1,3-Diamino-2-Propanol
Synonym
2-Propanol, 1,3-diamino-
Synonym
1,3-Diamino-2-propanol
Synonym
2-Hydroxy-1,3-diaminopropane
Synonym
1,3-Diamino-2-hydroxypropane
Synonym
2-Hydroxy-1,3-propanediamine
Synonym
2-Hydroxypropylenediamine
Synonym
NSC 6070
Synonym
1,3-Diaminopropan-2-ol
Synonym
(3-Amino-2-hydroxypropyl)amine
Synonym
Dapol
Synonym
Identifiers:
SMILES:
NCC(O)CN
InChI:
InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2
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 | 90.12600000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 72.27 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.7352999999999996 | RDKit |
| molecular_mass | 90.13 g/mol | Legacy Database |
| cas-boiling-point | 93-95 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | OC(CN)CN None | Legacy Database |
| cas-inchi | InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UYBWIEGTWASWSR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >150 °C None | Legacy Database |
| cas-name | 1,3-Diamino-2-propanol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.115599999999997 | RDKit |