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Methylallylamine
CAS: 627-37-2 | C4H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
627-37-2
Molecular Formula:
C4H9N
Molecular Weight:
71.12299999999999 g/mol
Names and Synonyms:
Methylallylamine
Synonym
2-Propen-1-amine, N-methyl-
Synonym
Allylamine, N-methyl-
Synonym
Methylallylamine
Synonym
N-Methyl-N-allylamine
Synonym
N-Methylallylamine
Synonym
Allylmethylamine
Synonym
N-Allyl-N-methylamine
Synonym
N-Allylmethylamine
Synonym
N-Methylprop-2-enamine
Synonym
N-Methyl-2-propen-1-amine
Synonym
(Methyl)(prop-2-en-1-yl)amine
Synonym
Identifiers:
SMILES:
C=CCNC
InChI:
InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 71.12299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 71.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.3918 | RDKit |
| molecular_mass | 71.12 g/mol | Legacy Database |
| cas-boiling-point | 65 °C None | Legacy Database |
| cas-canonical-smile | C=CCNC None | Legacy Database |
| cas-inchi | InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IOXXVNYDGIXMIP-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methylallylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.123699999999992 | RDKit |