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Molecule
N-Methyl-1,3-Propanediamine
CAS: 6291-84-5 · C4H12N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6291-84-5
- Molecular Formula
- C4H12N2
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
6291-84-5
SMILES
CNCCCN
InChI Key
QHJABUZHRJTCAR-UHFFFAOYSA-N
InChI
InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.15 g/mol | CAS Common Chemistry |
| 88.15400000000001 g/mol | RDKit | |
| 88.154 g/mol | RDKit | |
| Boiling Point | 138-139 °C | CAS Common Chemistry |
| Canonical SMILES | NCCCNC | CAS Common Chemistry |
| InChI | InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHJABUZHRJTCAR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Methyl-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.05 Ų | RDKit |
| LogP | -0.4454000000000002 | RDKit |
| -0.4454 | RDKit | |
| Molar Refractivity | 27.598099999999995 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.10004838399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 88.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H12N2.
