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Molecule
3-Chloro-N,N-Dimethyl-1-Propanamine
CAS: 109-54-6 · C5H12ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-54-6
- Molecular Formula
- C5H12ClN
- Molecular Mass
- 121.61 g/mol
Identifiers
CAS Registry Number
109-54-6
SMILES
CN(C)CCCCl
InChI Key
NYYRRBOMNHUCLB-UHFFFAOYSA-N
InChI
InChI=1S/C5H12ClN/c1-7(2)5-3-4-6/h3-5H2,1-2H3
Names and Synonyms
- 3-Chloro-N,N-Dimethyl-1-Propanamine Synonym
- 1-Propanamine, 3-chloro-N,N-dimethyl- Synonym
- Propylamine, 3-chloro-N,N-dimethyl- Synonym
- 3-Chloro-N,N-dimethyl-1-propanamine Synonym
- 3-(Dimethylamino)propyl chloride Synonym
- 3-(N,N-Dimethylamino)propyl chloride Synonym
- (3-Chloropropyl)dimethylamine Synonym
- γ-Chloropropyldimethylamine Synonym
- γ-Dimethylaminopropyl chloride Synonym
- 3-Chloro-N,N-dimethylpropanamine Synonym
- 3-Chloro-N,N-dimethylpropylamine Synonym
- 3-(Dimethylamino)chloropropane Synonym
- Dimethylaminopropyl chloride Synonym
- N-(3-Chloropropyl)dimethylamine Synonym
- N,N-Dimethyl-3-chloropropylamine Synonym
- 3-Dimethylamino-1-chloropropane Synonym
- N-(3-Chloropropyl)-N,N-dimethylamine Synonym
- N,N-Dimethyl-3-chloro-1-propanamine Synonym
- Dimethyl(3-chloropropyl)amine Synonym
- 1-Dimethylamino-3-chloropropane Synonym
- 3-(Dimethylamino)-1-propyl chloride Synonym
- 1-Chloro-3-(dimethylamino)propane Synonym
- 3-Chloro-1-(dimethylamino)propane Synonym
- 3-Dimethylaminopropan-1-yl chloride Synonym
- N,N-Dimethyl-3-chloropropanamine Synonym
- 3-Chloro-1-(N,N-dimethylamino)propane Synonym
- 3-(N,N-Dimethylamino)-1-chloropropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 121.61 g/mol | CAS Common Chemistry |
| 121.611 g/mol | RDKit | |
| 121.608 g/mol | chempirical lib | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9287 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12ClN/c1-7(2)5-3-4-6/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NYYRRBOMNHUCLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-188 °C | CAS Common Chemistry |
| Name | 3-Chloro-N,N-dimethyl-1-propanamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 1.1769 | RDKit |
| Molar Refractivity | 33.89099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 121.06582706399999 g/mol | RDKit |
| Boiling Point | 140 °C @ 760 Torr | CAS Common Chemistry |
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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140
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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.
External Resources
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MW = 121.61 g/mol; density = 0.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12ClN.
