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Molecule
Diallylmethylamine
CAS: 2424-01-3 · C7H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2424-01-3
- Molecular Formula
- C7H13N
- Molecular Mass
- 111.19 g/mol
Identifiers
CAS Registry Number
2424-01-3
SMILES
C=CCN(C)CC=C
InChI Key
WGESLFUSXZBFQF-UHFFFAOYSA-N
InChI
InChI=1S/C7H13N/c1-4-6-8(3)7-5-2/h4-5H,1-2,6-7H2,3H3
Names and Synonyms
- Diallylmethylamine Common Name
- 2-Propen-1-amine, N-methyl-N-2-propen-1-yl- Synonym
- Diallylamine, N-methyl- Synonym
- 2-Propen-1-amine, N-methyl-N-2-propenyl- Synonym
- N-Methyl-N-2-propen-1-yl-2-propen-1-amine Synonym
- Diallylmethylamine Synonym
- N-Methyldiallylamine Synonym
- Methyldiallylamine Synonym
- N,N-Diallyl methylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 111.19 g/mol | CAS Common Chemistry |
| 111.18799999999999 g/mol | RDKit | |
| 111.188 g/mol | RDKit | |
| Density | 0.77 g/cm³ | CAS Common Chemistry |
| 0.771 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Boiling Point | 112 °C | CAS Common Chemistry |
| Canonical SMILES | C=CCN(C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13N/c1-4-6-8(3)7-5-2/h4-5H,1-2,6-7H2,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGESLFUSXZBFQF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112 °C | CAS Common Chemistry |
| Name | Diallylmethylamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.2902 | RDKit |
| Molar Refractivity | 37.891 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 111.10479941599999 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.
External Resources
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Quick conversion
MW = 111.19 g/mol; density = 0.770 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H13N.
