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Molecule
Benzenamine, 5-Methyl-2-(1-Methylethoxy)-4-(4-Piperidinyl)-, Hydrochloride (1:2)
CAS: 1380575-45-0 · C15H26Cl2N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1380575-45-0
- Molecular Formula
- C15H26Cl2N2O
- Molecular Mass
- 321.29 g/mol
Identifiers
CAS Registry Number
1380575-45-0
SMILES
Cc1cc(N)c(OC(C)C)cc1C1CCNCC1.Cl.Cl
InChI Key
GRRXEYVKIONDRW-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenamine, 5-Methyl-2-(1-Methylethoxy)-4-(4-Piperidinyl)-, Hydrochloride (1:2) Synonym
- Benzenamine, 5-methyl-2-(1-methylethoxy)-4-(4-piperidinyl)-, hydrochloride (1:2) Synonym
- 2-Isopropoxy-5-methyl-4-(piperidin-4-yl)aniline dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 321.29 g/mol | CAS Common Chemistry |
| 321.292 g/mol | RDKit | |
| 321.286 g/mol | chempirical lib | |
| 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 |
| 3.675 | RDKit | |
| Molar Refractivity | 90.69610000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 320.142218812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
External Resources
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MW = 321.29 g/mol. Edit any field — others recompute live.
