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N-Ethyl-2-Methylallylamine
CAS: 18328-90-0 | C6H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18328-90-0
Molecular Formula:
C6H13N
Molecular Weight:
99.17699999999998 g/mol
Names and Synonyms:
N-Ethyl-2-Methylallylamine
N-Ethyl(2-methyl-2-propenyl)amine
N-2-Methylallyl-N-ethylamine
N-Ethylmethallylamine
N-Ethyl-2-methylallylamine
N-Ethyl-2-methyl-2-propen-1-amine
Allylamine, N-ethyl-2-methyl-
2-Propen-1-amine, N-ethyl-2-methyl-
Identifiers:
SMILES:
C=C(C)CNCC
InChI:
InChI=1S/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 99.17699999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 99.10479941599999 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 7 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 3 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 | 1.172 | RDKit |
molecular_mass | 99.18 g/mol | Legacy Database |
cas-boiling-point | 102 °C None | Legacy Database |
cas-canonical-smile | C=C(C)CNCC None | Legacy Database |
cas-inchi | InChI=1S/C6H13N/c1-4-7-5-6(2)3/h7H,2,4-5H2,1,3H3 None | Legacy Database |
cas-inchi-key | InChIKey=AXTLFVLHXSDZOW-UHFFFAOYSA-N None | Legacy Database |
cas-name | N-Ethyl-2-methylallylamine None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 33.35769999999999 | RDKit |