Back to Search
Benzenamine, 5-Methyl-2-(1-Methylethoxy)-4-(4-Piperidinyl)-, Hydrochloride (1:2)
CAS: 1380575-45-0 | C15H26Cl2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1380575-45-0
Molecular Formula:
C15H26Cl2N2O
Molecular Mass:
321.29 g/mol
Names and Synonyms:
Benzenamine, 5-Methyl-2-(1-Methylethoxy)-4-(4-Piperidinyl)-, Hydrochloride (1:2)
Benzenamine, 5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)-, hydrochloride (1:2)
2-Isopropoxy-5-methyl-4-(piperidin-4-yl)aniline dihydrochloride
Identifiers:
SMILES:
Cc1cc(N)c(OC(C)C)cc1C1CCNCC1.Cl.Cl
InChI:
InChI=1S/C15H24N2O.2ClH/c1-10(2)18-15-9-13(11(3)8-14(15)16)12-4-6-17-7-5-12;;/h8-10,12,17H,4-7,16H2,1-3H3;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 | 321.29 g/mol | CAS Common Chemistry |
| 321.292 g/mol | RDKit | |
| 320.142218812 g/mol | RDKit | |
| Canonical SMILES | Cl.O(C=1C=C(C(=CC1N)C)C2CCNCC2)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H24N2O.2ClH/c1-10(2)18-15-9-13(11(3)8-14(15)16)12-4-6-17-7-5-12;;/h8-10,12,17H,4-7,16H2,1-3H3;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=GRRXEYVKIONDRW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.28 Ų | RDKit |
| LogP | 3.6750200000000026 | RDKit |
| Molar Refractivity | 90.69610000000003 | RDKit |
