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Molecule
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
Identifiers
CAS Registry Number
93413-77-5
SMILES
COc1ccc(C(CN)C2(O)CCCCC2)cc1
InChI Key
SUQHIQRIIBKNOR-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[2-Amino-1-(4-Methoxyphenyl)Ethyl]Cyclohexanol Synonym
- Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]- Synonym
- Cyclohexanol, 1-[2-amino-1-(4-methoxyphenyl)ethyl]-, (±)- Synonym
- 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexanol Synonym
- 1-[2-Amino-1-(p-methoxyphenyl)ethyl]cyclohexanol Synonym
- N,N-Didesmethylvenlafaxine Synonym
- Dinorvenlafaxine Synonym
- 2-(4-Methoxyphenyl)-2-(1-hydroxycyclohexyl)-ethylamine Synonym
- 1-[2-Amino-1-(4-methoxyphenyl)ethyl]cyclohexan-1-ol Synonym
- 2-(1-Hydroxy-1-cyclohexyl)-2-(4-methoxyphenyl)ethylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.35 g/mol | CAS Common Chemistry |
| 249.35399999999996 g/mol | RDKit | |
| 249.354 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 |
| 55.48 Ų | RDKit | |
| LogP | 2.4327000000000005 | RDKit |
| 2.4327 | RDKit | |
| Molar Refractivity | 72.82420000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 249.172878976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 249.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H23NO2.
