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N,N,N′-Trimethyl-1,3-Propanediamine
CAS: 4543-96-8 | C6H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4543-96-8
Molecular Formula:
C6H16N2
Molecular Weight:
116.208 g/mol
Names and Synonyms:
N,N,N′-Trimethyl-1,3-Propanediamine
N1,N1,N3-Trimethylpropane-1,3-diamine
N,N,N′-Trimethylpropan-1,3-diamine
N-(3-Dimethylaminopropyl)methylamine
3-(Dimethylamino)-N-methylpropylamine
Methyl[3-(dimethylamino)propyl]amine
(3-Dimethylaminopropyl)methylamine
N-(3-Dimethylaminopropyl)-N-methylamine
N,N,N′-Trimethyl-1,3-diaminopropane
N,N,N′-Trimethyl-1,3-propanediamine
N,N,N′-Trimethyltrimethylenediamine
N1,N1,N3-Trimethyl-1,3-propanediamine
1,3-Propanediamine, N,N,N′-trimethyl-
1,3-Propanediamine, N1,N1,N3-trimethyl-
Identifiers:
SMILES:
CNCCCN(C)C
InChI:
InChI=1S/C6H16N2/c1-7-5-4-6-8(2)3/h7H,4-6H2,1-3H3
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 |
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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 | 116.208 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.13134851199999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 15.27 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.15749999999999997 | RDKit |
| molecular_mass | 116.21 g/mol | Legacy Database |
| cas-boiling-point | 140-142 °C None | Legacy Database |
| cas-canonical-smile | N(C)CCCN(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H16N2/c1-7-5-4-6-8(2)3/h7H,4-6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SORARJZLMNRBAQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N,N,N′-Trimethyl-1,3-propanediamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.097699999999996 | RDKit |
