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3-Chloro-N,N-Diethyl-1-Propanamine
CAS: 104-77-8 | C7H16ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-77-8
Molecular Formula:
C7H16ClN
Molecular Weight:
149.66500000000002 g/mol
Names and Synonyms:
3-Chloro-N,N-Diethyl-1-Propanamine
3-(N,N-Diethylamino)-1-chloropropane
3-Chloro-N,N-diethyl-N-propylamine
(3-Chloropropyl)diethylamine
Diethyl(3-chloropropyl)amine
1-Diethylamino-3-chloropropane
Diethylaminopropyl chloride
N-(3-Chloropropyl)diethylamine
3-Diethylamino-1-chloropropane
1-Chloro-3-diethylaminopropane
3-(N,N-Diethylamino)propyl chloride
3-(Diethylamino)propyl chloride
3-Chloro-N,N-diethylpropylamine
3-Chloro-N,N-diethylpropanamine
3-Chloro-N,N-diethyl-1-propanamine
Propylamine, 3-chloro-N,N-diethyl-
1-Propanamine, 3-chloro-N,N-diethyl-
Identifiers:
SMILES:
CCN(CC)CCCCl
InChI:
InChI=1S/C7H16ClN/c1-3-9(4-2)7-5-6-8/h3-7H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-canonical-smile | ClCCCN(CC)CC None | Legacy Database |
| molecular_mass | 149.67 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 82 °C None | Legacy Database |
| cas-density | 0.980 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H16ClN/c1-3-9(4-2)7-5-6-8/h3-7H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WVUULNDRFBHTFG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Chloro-N,N-diethyl-1-propanamine None | Legacy Database |
| LogP | 1.9570999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.66500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.097127192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.125000000000014 | RDKit |
