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Molecule
N,N′-Dimethyl-1,3-Propanediamine
CAS: 111-33-1 · C5H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-33-1
- Molecular Formula
- C5H14N2
- Molecular Mass
- 102.18 g/mol
Identifiers
CAS Registry Number
111-33-1
SMILES
CNCCCNC
InChI Key
UQUPIHHYKUEXQD-UHFFFAOYSA-N
InChI
InChI=1S/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3
Names and Synonyms
- N,N′-Dimethyl-1,3-Propanediamine Synonym
- 1,3-Propanediamine, N1,N3-dimethyl- Synonym
- 1,3-Propanediamine, N,N′-dimethyl- Synonym
- N1,N3-Dimethyl-1,3-propanediamine Synonym
- N,N′-Dimethyl-1,3-diaminopropane Synonym
- N,N′-Dimethyl-1,3-propanediamine Synonym
- N,N′-Dimethyl-1,3-propylenediamine Synonym
- N,N′-Dimethyltrimethylenediamine Synonym
- 1,3-Bis(methylamino)propane Synonym
- N,N′-Dimethylpropylenediamine Synonym
- N,N′-Dimethylpropanediamine Synonym
- N1,N3-Dimethylpropane-1,3-diamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.18 g/mol | CAS Common Chemistry |
| 102.181 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N,N%E2%80%B2-Dimethyl-1,3-propanediamine | CAS Common Chemistry |
| Boiling Point | 141-144 °C | CAS Common Chemistry |
| Canonical SMILES | N(C)CCCNC | CAS Common Chemistry |
| InChI | InChI=1S/C5H14N2/c1-6-4-3-5-7-2/h6-7H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UQUPIHHYKUEXQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193-195 °C | CAS Common Chemistry |
| Name | N,N′-Dimethyl-1,3-propanediamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | -0.18469999999999986 | RDKit |
| -0.1847 | RDKit | |
| Molar Refractivity | 32.47039999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.11569844799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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.
External Resources
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MW = 102.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H14N2.
