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3-Piperidinamine, 1-Methyl-, Hydrochloride (1:2)
CAS: 894808-73-2 | C6H16Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
894808-73-2
Molecular Formula:
C6H16Cl2N2
Molecular Mass:
187.11 g/mol
Names and Synonyms:
3-Piperidinamine, 1-Methyl-, Hydrochloride (1:2)
3-Piperidinamine, 1-methyl-, hydrochloride (1:2)
3-Piperidinamine, 1-methyl-, dihydrochloride
3-Amino-N-methylpiperidine dihydrochloride
(1-Methylpiperidin-3-yl)amine dihydrochloride
3-Amino-1-methylpiperidine dihydrochloride
1-Methylpiperidin-3-amine dihydrochloride
Identifiers:
SMILES:
CN1CCCC(N)C1.Cl.Cl
InChI:
InChI=1S/C6H14N2.2ClH/c1-8-4-2-3-6(7)5-8;;/h6H,2-5,7H2,1H3;2*1H
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.11 g/mol | CAS Common Chemistry |
| 187.11400000000003 g/mol | RDKit | |
| 186.06905387199998 g/mol | RDKit | |
| Canonical SMILES | Cl.NC1CN(C)CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2.2ClH/c1-8-4-2-3-6(7)5-8;;/h6H,2-5,7H2,1H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=LUOGVMPUQUBQTC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Piperidinamine, 1-methyl-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| LogP | 0.8828999999999998 | RDKit |
| Molar Refractivity | 49.20240000000003 | RDKit |
