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Molecule
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
Identifiers
CAS Registry Number
96441-14-4
SMILES
CC(CCc1ccccc1)NCC(=O)c1ccc(O)c(C(=N)O)c1.Cl
InChI Key
DJHFVUYXWAEVRA-UHFFFAOYSA-N
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
Names and Synonyms
- Benzamide, 2-Hydroxy-5-[2-[(1-Methyl-3-Phenylpropyl)Amino]Acetyl]-, Hydrochloride (1:1) Systematic Name
- Benzamide, 2-hydroxy-5-[2-[(1-methyl-3-phenylpropyl)amino]acetyl]-, hydrochloride (1:1) Synonym
- Benzamide, 2-hydroxy-5-[[(1-methyl-3-phenylpropyl)amino]acetyl]-, monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.86 g/mol | CAS Common Chemistry |
| 362.857 g/mol | RDKit | |
| 362.854 g/mol | chempirical lib | |
| 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 |
| 93.41 Ų | RDKit | |
| LogP | 3.4909700000000012 | RDKit |
| 3.491 | RDKit | |
| 3.65 | chempirical lib | |
| Molar Refractivity | 101.37050000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2632 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 362.13972027600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 362.86 g/mol. Edit any field — others recompute live.
