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N,N′-Dimethyl-1,3-Propanediamine
CAS: 111-33-1 | C5H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-33-1
Molecular Formula:
C5H14N2
Molecular Weight:
102.181 g/mol
Names and Synonyms:
N,N′-Dimethyl-1,3-Propanediamine
1,3-Propanediamine, N1,N3-dimethyl-
1,3-Propanediamine, N,N′-dimethyl-
N1,N3-Dimethyl-1,3-propanediamine
N,N′-Dimethyl-1,3-diaminopropane
N,N′-Dimethyl-1,3-propanediamine
N,N′-Dimethyl-1,3-propylenediamine
N,N′-Dimethyltrimethylenediamine
1,3-Bis(methylamino)propane
N,N′-Dimethylpropylenediamine
N,N′-Dimethylpropanediamine
N1,N3-Dimethylpropane-1,3-diamine
Identifiers:
SMILES:
CNCCCNC
InChI:
InChI=1S/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3
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 | 102.18 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N,N%E2%80%B2-Dimethyl-1,3-propanediamine None | Legacy Database |
| cas-boiling-point | 141-144 °C None | Legacy Database |
| cas-canonical-smile | N(C)CCCNC None | Legacy Database |
| cas-inchi | InChI=1S/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UQUPIHHYKUEXQD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 193-195 °C None | Legacy Database |
| cas-name | N,N′-Dimethyl-1,3-propanediamine None | Legacy Database |
| wikipedia-name | N,N′-Dimethyl-1,3-propanediamine None | Legacy Database |
| LogP | -0.18469999999999986 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.181 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.11569844799999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 24.06 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.47039999999999 | RDKit |
