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1-Pentanamine, 2,5-Dichloro-, Hydrochloride (1:1)
CAS: 62922-45-6 | C5H12Cl3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 62922-45-6
- Molecular Formula
- C5H12Cl3N
- Molecular Mass
- 192.52 g/mol
Identifiers
CAS Registry Number
62922-45-6
SMILES
Cl.NCC(Cl)CCCCl
InChI Key
ATGSLQBVSZNJMT-UHFFFAOYSA-N
InChI
InChI=1S/C5H11Cl2N.ClH/c6-3-1-2-5(7)4-8;/h5H,1-4,8H2;1H
Names and Synonyms
- 1-Pentanamine, 2,5-Dichloro-, Hydrochloride (1:1) Synonym
- 1-Pentanamine, 2,5-dichloro-, hydrochloride (1:1) Synonym
- 1-Pentanamine, 2,5-dichloro-, hydrochloride Synonym
- 2,5-Dichloropentylamine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.52 g/mol | CAS Common Chemistry |
| 192.51699999999997 g/mol | RDKit | |
| 192.517 g/mol | RDKit | |
| 192.508 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClCCCC(Cl)CN | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Cl2N.ClH/c6-3-1-2-5(7)4-8;/h5H,1-4,8H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ATGSLQBVSZNJMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Pentanamine, 2,5-dichloro-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 1.9933 | RDKit |
| Molar Refractivity | 45.89740000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 191.00353242399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
