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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
Loading 3D structure...
Basic Information
CAS Registry Number:
198904-87-9
Molecular Formula:
C22H29Cl3N4O
Molecular Mass:
471.86 g/mol
Names and Synonyms:
Benzenepropanol, Β-Amino-Α-[[1-[[4-(2-Pyridinyl)Phenyl]Methyl]Hydrazinyl]Methyl]-, Hydrochloride (1:3), (Αs,Βs)-
Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazinyl]methyl]-, hydrochloride (1:3), (αS,βS)-
Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazino]methyl]-, trihydrochloride, [S-(R*,R*)]-
Benzenepropanol, β-amino-α-[[1-[[4-(2-pyridinyl)phenyl]methyl]hydrazino]methyl]-, trihydrochloride, (αS,βS)-
Identifiers:
SMILES:
Cl.Cl.Cl.N[C@@H](Cc1ccccc1)[C@@H](O)CN(N)Cc1ccc(-c2ccccn2)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 | 471.86 g/mol | CAS Common Chemistry |
| 471.8600000000003 g/mol | RDKit | |
| 470.1406945880001 g/mol | RDKit | |
| 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 |
| LogP | 3.6206000000000014 | RDKit |
| Molar Refractivity | 130.14259999999993 | RDKit |
