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Molecule
Α-[[[2-(2-Chloro-3,4-Dimethoxyphenyl)Ethyl]Amino]Methyl]-4-Methoxybenzenemethanol
CAS: 71636-38-9 · C19H24ClNO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 71636-38-9
- Molecular Formula
- C19H24ClNO4
- Molecular Mass
- 365.86 g/mol
Identifiers
CAS Registry Number
71636-38-9
SMILES
COc1ccc(C(O)CNCCc2ccc(OC)c(OC)c2Cl)cc1
InChI Key
PQRXADLRQKVLHQ-UHFFFAOYSA-N
InChI
InChI=1S/C19H24ClNO4/c1-23-15-7-4-13(5-8-15)16(22)12-21-11-10-14-6-9-17(24-2)19(25-3)18(14)20/h4-9,16,21-22H,10-12H2,1-3H3
Names and Synonyms
- Α-[[[2-(2-Chloro-3,4-Dimethoxyphenyl)Ethyl]Amino]Methyl]-4-Methoxybenzenemethanol Synonym
- Benzenemethanol, α-[[[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]methyl]-4-methoxy- Synonym
- α-[[[2-(2-Chloro-3,4-dimethoxyphenyl)ethyl]amino]methyl]-4-methoxybenzenemethanol Synonym
- 2-(2-Chloro-3,4-dimethoxyphenethylamino)-1-(4-methoxyphenyl)ethanol Synonym
- 2-[2-(2-Chloro-3,4-dimethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 365.86 g/mol | CAS Common Chemistry |
| 365.8570000000001 g/mol | RDKit | |
| 365.857 g/mol | RDKit | |
| 365.854 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=C(OC)C(OC)=CC=C1CCNCC(O)C2=CC=C(OC)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H24ClNO4/c1-23-15-7-4-13(5-8-15)16(22)12-21-11-10-14-6-9-17(24-2)19(25-3)18(14)20/h4-9,16,21-22H,10-12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQRXADLRQKVLHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118.5-121.0 °C | CAS Common Chemistry |
| Name | α-[[[2-(2-Chloro-3,4-dimethoxyphenyl)ethyl]amino]methyl]-4-methoxybenzenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 59.95 Ų | RDKit |
| LogP | 3.2315000000000023 | RDKit |
| 3.2315 | RDKit | |
| Molar Refractivity | 99.08350000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3684 | RDKit |
| 0.37 | chempirical lib | |
| Exact Mass | 365.13938592799997 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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| 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 = 365.86 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C19H24ClNO4.
