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Cyclohexanol, 1-[2-Amino-1-(4-Methoxyphenyl)Ethyl]-, Hydrochloride (1:1)
CAS: 130198-05-9 | C15H24ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
130198-05-9
Molecular Formula:
C15H24ClNO2
Molecular Mass:
285.81 g/mol
Names and Synonyms:
Cyclohexanol, 1-[2-Amino-1-(4-Methoxyphenyl)Ethyl]-, Hydrochloride (1:1)
Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]-, hydrochloride (1:1)
Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]-, hydrochloride, (±)-
Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]-, hydrochloride
1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol hydrochloride
N,N-Didesmethylvenlafaxine hydrochloride
1-[2-Amino-1-(p-methoxyphenyl)ethyl]cyclohexanol hydrochloride
Identifiers:
SMILES:
COc1ccc(C(CN)C2(O)CCCCC2)cc1.Cl
InChI:
InChI=1S/C15H23NO2.ClH/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15;/h5-8,14,17H,2-4,9-11,16H2,1H3;1H
Key Properties
Melting Point
168-172 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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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 | 285.81 g/mol | CAS Common Chemistry |
| 285.81499999999994 g/mol | RDKit | |
| 285.14955668799996 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN | CAS Common Chemistry |
| InChI | InChI=1S/C15H23NO2.ClH/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15;/h5-8,14,17H,2-4,9-11,16H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NTKXIDDUCSFBBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-172 °C | CAS Common Chemistry |
| Name | Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.480000000000004 Ų | RDKit |
| LogP | 2.854500000000002 | RDKit |
| Molar Refractivity | 80.07220000000004 | RDKit |
