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Molecule
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 Mass
- 149.67 g/mol
Identifiers
CAS Registry Number
104-77-8
SMILES
CCN(CC)CCCCl
InChI Key
WVUULNDRFBHTFG-UHFFFAOYSA-N
InChI
InChI=1S/C7H16ClN/c1-3-9(4-2)7-5-6-8/h3-7H2,1-2H3
Names and Synonyms
- 3-Chloro-N,N-Diethyl-1-Propanamine Systematic Name
- 1-Propanamine, 3-chloro-N,N-diethyl- Synonym
- Propylamine, 3-chloro-N,N-diethyl- Synonym
- 3-Chloro-N,N-diethyl-1-propanamine Synonym
- 3-Chloro-N,N-diethylpropanamine Synonym
- 3-Chloro-N,N-diethylpropylamine Synonym
- 3-(Diethylamino)propyl chloride Synonym
- 3-(N,N-Diethylamino)propyl chloride Synonym
- 1-Chloro-3-diethylaminopropane Synonym
- 3-Diethylamino-1-chloropropane Synonym
- N-(3-Chloropropyl)diethylamine Synonym
- Diethylaminopropyl chloride Synonym
- 1-Diethylamino-3-chloropropane Synonym
- Diethyl(3-chloropropyl)amine Synonym
- (3-Chloropropyl)diethylamine Synonym
- 3-Chloro-N,N-diethyl-N-propylamine Synonym
- 3-(N,N-Diethylamino)-1-chloropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.67 g/mol | CAS Common Chemistry |
| 149.66500000000002 g/mol | RDKit | |
| 149.665 g/mol | RDKit | |
| 149.662 g/mol | chempirical lib | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.980 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 82 °C | CAS Common Chemistry |
| Canonical SMILES | ClCCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16ClN/c1-3-9(4-2)7-5-6-8/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WVUULNDRFBHTFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-N,N-diethyl-1-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.9570999999999998 | RDKit |
| 1.9571 | RDKit | |
| Molar Refractivity | 43.125000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 149.097127192 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.
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MW = 149.67 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16ClN.
