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Molecule
N-Ethyl-2-Methylallylamine
CAS: 18328-90-0 · C6H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18328-90-0
- Molecular Formula
- C6H13N
- Molecular Mass
- 99.18 g/mol
Identifiers
CAS Registry Number
18328-90-0
SMILES
C=C(C)CNCC
InChI Key
AXTLFVLHXSDZOW-UHFFFAOYSA-N
InChI
InChI=1S/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3
Names and Synonyms
- N-Ethyl-2-Methylallylamine Common Name
- 2-Propen-1-amine, N-ethyl-2-methyl- Synonym
- Allylamine, N-ethyl-2-methyl- Synonym
- N-Ethyl-2-methyl-2-propen-1-amine Synonym
- N-Ethyl-2-methylallylamine Synonym
- N-Ethylmethallylamine Synonym
- N-2-Methylallyl-N-ethylamine Synonym
- N-Ethyl(2-methyl-2-propenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 99.18 g/mol | CAS Common Chemistry |
| 99.17699999999998 g/mol | RDKit | |
| 99.177 g/mol | RDKit | |
| Boiling Point | 102 °C | CAS Common Chemistry |
| Canonical SMILES | C=C(C)CNCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AXTLFVLHXSDZOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Ethyl-2-methylallylamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.172 | RDKit |
| Molar Refractivity | 33.35769999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 99.10479941599999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 99.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H13N.
