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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 Mass:
90.13 g/mol
Names and Synonyms:
1,3-Diamino-2-Propanol
2-Propanol, 1,3-diamino-
1,3-Diamino-2-propanol
2-Hydroxy-1,3-diaminopropane
1,3-Diamino-2-hydroxypropane
2-Hydroxy-1,3-propanediamine
2-Hydroxypropylenediamine
NSC 6070
1,3-Diaminopropan-2-ol
(3-Amino-2-hydroxypropyl)amine
Dapol
Identifiers:
SMILES:
NCC(O)CN
InChI:
InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2
Key Properties
Boiling Point
93-95 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
>150 °C
CAS Common Chemistry
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 | 90.13 g/mol | CAS Common Chemistry |
| 90.12600000000002 g/mol | RDKit | |
| 90.07931294 g/mol | RDKit | |
| Boiling Point | 93-95 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(CN)CN | CAS Common Chemistry |
| InChI | InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UYBWIEGTWASWSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >150 °C | CAS Common Chemistry |
| Name | 1,3-Diamino-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 72.27 Ų | RDKit |
| LogP | -1.7352999999999996 | RDKit |
| Molar Refractivity | 24.115599999999997 | RDKit |
