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N-Methyl-1,3-Propanediamine
CAS: 6291-84-5 | C4H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6291-84-5
Molecular Formula:
C4H12N2
Molecular Weight:
88.15400000000001 g/mol
Names and Synonyms:
N-Methyl-1,3-Propanediamine
Synonym
1,3-Propanediamine, N1-methyl-
Synonym
1,3-Propanediamine, N-methyl-
Synonym
N1-Methyl-1,3-propanediamine
Synonym
N-Methyl-1,3-diaminopropane
Synonym
N-Methyl-1,3-propanediamine
Synonym
3-Amino-1-(methylamino)propane
Synonym
1-Amino-3-(methylamino)propane
Synonym
3-(Methylamino)propylamine
Synonym
N-Methylpropylenediamine
Synonym
N-Methyltrimethylenediamine
Synonym
N-Methyl-1,3-propylenediamine
Synonym
1-(N-Methylamino)-3-aminopropane
Synonym
(3-Aminopropyl)methylamine
Synonym
Koei 3306
Synonym
Methylaminopropylamine
Synonym
3-(Methylamino)-1-propylamine
Synonym
N1-Methylpropane-1,3-diamine
Synonym
NSC 8160
Synonym
N-(3-Aminopropyl)methylamine
Synonym
N-(3-Aminopropyl)-N-methylamine
Synonym
N1-Methyl-1,3-propanediamine
Synonym
Identifiers:
SMILES:
CNCCCN
InChI:
InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3
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 | 88.15 g/mol | Legacy Database |
| cas-boiling-point | 138-139 °C None | Legacy Database |
| cas-canonical-smile | NCCCNC None | Legacy Database |
| cas-inchi | InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QHJABUZHRJTCAR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | N-Methyl-1,3-propanediamine None | Legacy Database |
| LogP | -0.4454000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.15400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.05 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 27.598099999999995 | RDKit |