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Molecule
N,N,N′-Trimethyl-1,3-Propanediamine
CAS: 4543-96-8 · C6H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4543-96-8
- Molecular Formula
- C6H16N2
- Molecular Mass
- 116.21 g/mol
Identifiers
CAS Registry Number
4543-96-8
SMILES
CNCCCN(C)C
InChI Key
SORARJZLMNRBAQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H16N2/c1-7-5-4-6-8(2)3/h7H,4-6H2,1-3H3
Names and Synonyms
- N,N,N′-Trimethyl-1,3-Propanediamine Systematic Name
- 1,3-Propanediamine, N1,N1,N3-trimethyl- Synonym
- 1,3-Propanediamine, N,N,N′-trimethyl- Synonym
- N1,N1,N3-Trimethyl-1,3-propanediamine Synonym
- N,N,N′-Trimethyltrimethylenediamine Synonym
- N,N,N′-Trimethyl-1,3-propanediamine Synonym
- N,N,N′-Trimethyl-1,3-diaminopropane Synonym
- N-(3-Dimethylaminopropyl)-N-methylamine Synonym
- (3-Dimethylaminopropyl)methylamine Synonym
- Methyl[3-(dimethylamino)propyl]amine Synonym
- 3-(Dimethylamino)-N-methylpropylamine Synonym
- N-(3-Dimethylaminopropyl)methylamine Synonym
- N,N,N′-Trimethylpropan-1,3-diamine Synonym
- N1,N1,N3-Trimethylpropane-1,3-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.21 g/mol | CAS Common Chemistry |
| 116.208 g/mol | RDKit | |
| Boiling Point | 140-142 °C | CAS Common Chemistry |
| Canonical SMILES | N(C)CCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H16N2/c1-7-5-4-6-8(2)3/h7H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SORARJZLMNRBAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N,N′-Trimethyl-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| 15.04 Ų | chempirical lib | |
| LogP | 0.15749999999999997 | RDKit |
| 0.1575 | RDKit | |
| Molar Refractivity | 37.097699999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.13134851199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 116.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H16N2.
