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1-[2-Amino-1-(4-Methoxyphenyl)Ethyl]Cyclohexanol
CAS: 93413-77-5 | C15H23NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93413-77-5
Molecular Formula:
C15H23NO2
Molecular Mass:
249.35 g/mol
Names and Synonyms:
1-[2-Amino-1-(4-Methoxyphenyl)Ethyl]Cyclohexanol
Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]-
Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]-, (±)-
1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol
1-[2-Amino-1-(p-methoxyphenyl)ethyl]cyclohexanol
N,N-Didesmethylvenlafaxine
Dinorvenlafaxine
2-(4-Methoxyphenyl)-2-(1-hydroxycyclohexyl)-ethylamine
1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol
2-(1-Hydroxy-1-cyclohexyl)-2-(4-methoxyphenyl)ethylamine
Identifiers:
SMILES:
COc1ccc(C(CN)C2(O)CCCCC2)cc1
InChI:
InChI=1S/C15H23NO2/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
Key Properties
Melting Point
102-105 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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8
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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 |
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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 | 249.35 g/mol | CAS Common Chemistry |
| 249.35399999999996 g/mol | RDKit | |
| 249.172878976 g/mol | RDKit | |
| Canonical SMILES | OC1(CCCCC1)C(C2=CC=C(OC)C=C2)CN | CAS Common Chemistry |
| InChI | InChI=1S/C15H23NO2/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 | CAS Common Chemistry |
| InChI Key | InChIKey=SUQHIQRIIBKNOR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-105 °C | CAS Common Chemistry |
| Name | 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 2.4327000000000005 | RDKit |
| Molar Refractivity | 72.82420000000005 | RDKit |
