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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
Names and Synonyms:
Α-[[[2-(2-Chloro-3,4-Dimethoxyphenyl)Ethyl]Amino]Methyl]-4-Methoxybenzenemethanol
Benzenemethanol, α-[[[2-(2-chloro-3,4-dimethoxyphenyl)ethyl]amino]methyl]-4-methoxy-
α-[[[2-(2-Chloro-3,4-dimethoxyphenyl)ethyl]amino]methyl]-4-methoxybenzenemethanol
2-(2-Chloro-3,4-dimethoxyphenethylamino)-1-(4-methoxyphenyl)ethanol
2-[2-(2-Chloro-3,4-dimethoxyphenyl)ethylamino]-1-(4-methoxyphenyl)ethanol
Identifiers:
SMILES:
COc1ccc(C(O)CNCCc2ccc(OC)c(OC)c2Cl)cc1
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
Key Properties
Melting Point
118.5-121.0 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 | 365.86 g/mol | CAS Common Chemistry |
| 365.8570000000001 g/mol | RDKit | |
| 365.13938592799997 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 99.08350000000004 | RDKit |
