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Benzamide, 2-Hydroxy-5-[2-[(1-Methyl-3-Phenylpropyl)Amino]Acetyl]-, Hydrochloride (1:1)
CAS: 96441-14-4 | C19H23ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96441-14-4
Molecular Formula:
C19H23ClN2O3
Molecular Mass:
362.86 g/mol
Names and Synonyms:
Benzamide, 2-Hydroxy-5-[2-[(1-Methyl-3-Phenylpropyl)Amino]Acetyl]-, Hydrochloride (1:1)
Benzamide, 2-hydroxy-5-[2-[(1-methyl-3-phenylpropyl)amino]acetyl]-, hydrochloride (1:1)
Benzamide, 2-hydroxy-5-[[(1-methyl-3-phenylpropyl)amino]acetyl]-, monohydrochloride
Identifiers:
SMILES:
CC(CCc1ccccc1)NCC(=O)c1ccc(O)c(C(=N)O)c1.Cl
InChI:
InChI=1S/C19H22N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,21-22H,7-8,12H2,1H3,(H2,20,24);1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.86 g/mol | CAS Common Chemistry |
| 362.857 g/mol | RDKit | |
| 362.13972027600005 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C(N)C1=CC(=CC=C1O)C(=O)CNC(C)CCC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2O3.ClH/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24;/h2-6,9-11,13,21-22H,7-8,12H2,1H3,(H2,20,24);1H | CAS Common Chemistry |
| InChI Key | InChIKey=DJHFVUYXWAEVRA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzamide, 2-hydroxy-5-[2-[(1-methyl-3-phenylpropyl)amino]acetyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 93.41000000000001 Ų | RDKit |
| LogP | 3.4909700000000012 | RDKit |
| Molar Refractivity | 101.37050000000004 | RDKit |
