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Molecule
Benzenepropanol, Β-Amino-Α-[[1-[[4-(2-Pyridinyl)Phenyl]Methyl]Hydrazinyl]Methyl]-, Hydrochloride (1:3), (Αs,Βs)-
CAS: 198904-87-9 · C22H29Cl3N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 198904-87-9
- Molecular Formula
- C22H29Cl3N4O
- Molecular Mass
- 471.86 g/mol
Identifiers
CAS Registry Number
198904-87-9
SMILES
Cl.Cl.Cl.N[C@@H](Cc1ccccc1)[C@@H](O)CN(N)Cc1ccc(-c2ccccn2)cc1
InChI Key
NJYXKWPIADSLCM-VLYUBEKVSA-N
InChI
InChI=1S/C22H26N4O.3ClH/c23-20(14-17-6-2-1-3-7-17)22(27)16-26(24)15-18-9-11-19(12-10-18)21-8-4-5-13-25-21;;;/h1-13,20,22,27H,14-16,23-24H2;3*1H/t20-,22-;;;/m0.../s1
Names and Synonyms
- Benzenepropanol, Β-Amino-Α-[[1-[[4-(2-Pyridinyl)Phenyl]Methyl]Hydrazinyl]Methyl]-, Hydrochloride (1:3), (Αs,Βs)- Systematic Name
- Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazinyl]methyl]-, hydrochloride (1:3), (αS,βS)- Synonym
- Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazino]methyl]-, trihydrochloride, [S-(R*,R*)]- Synonym
- Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazino]methyl]-, trihydrochloride, (αS,βS)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 471.86 g/mol | CAS Common Chemistry |
| 471.8600000000003 g/mol | RDKit | |
| 471.851 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC(CN(N)CC=1C=CC(=CC1)C2=NC=CC=C2)C(N)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H26N4O.3ClH/c23-20(14-17-6-2-1-3-7-17)22(27)16-26(24)15-18-9-11-19(12-10-18)21-8-4-5-13-25-21;;;/h1-13,20,22,27H,14-16,23-24H2;3*1H/t20-,22-;;;/m0.../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NJYXKWPIADSLCM-VLYUBEKVSA-N | CAS Common Chemistry |
| Name | Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazinyl]methyl]-, hydrochloride (1:3), (αS,βS)- | CAS Common Chemistry |
| Heavy Atom Count | 30 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 88.4 Ų | RDKit |
| 87.64 Ų | chempirical lib | |
| LogP | 3.6206000000000014 | RDKit |
| 3.6206 | RDKit | |
| Molar Refractivity | 130.14259999999993 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2273 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 470.1406945880001 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 = 471.86 g/mol. Edit any field — others recompute live.
