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Benzenemethanol, Α-[[[2-(4-Aminophenyl)Ethyl]Amino]Methyl]-, Hydrochloride (1:1), (Αr)-
CAS: 521284-22-0 | C16H21ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
521284-22-0
Molecular Formula:
C16H21ClN2O
Molecular Mass:
292.81 g/mol
Names and Synonyms:
Benzenemethanol, Α-[[[2-(4-Aminophenyl)Ethyl]Amino]Methyl]-, Hydrochloride (1:1), (Αr)-
Benzenemethanol, α-[[[2-(4-aminophenyl)ethyl]amino]methyl]-, hydrochloride (1:1), (αR)-
Benzenemethanol, α-[[[2-(4-aminophenyl)ethyl]amino]methyl]-, monohydrochloride, (αR)-
(R)-2-[2-(4-Aminophenyl)ethylamino]-1-phenylethanol hydrochloride
(R)-2-[(2-(4-Aminophenyl)ethyl)amino]-1-phenylethanol monohydrochloride
(R)-2-[[2-(4-Aminophenyl)ethyl]amino]-1-phenylethanol monohydrochloride
(R)-2-[[2-(4-Aminophenyl)ethyl]amino]-1-phenylethanol hydrochloride
YM 208876
(R)-2-(4-Aminophenethylamino)-1-phenylethanol hydrochloride
Identifiers:
SMILES:
Cl.Nc1ccc(CCNC[C@H](O)c2ccccc2)cc1
InChI:
InChI=1S/C16H20N2O.ClH/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14;/h1-9,16,18-19H,10-12,17H2;1H/t16-;/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 | 292.81 g/mol | CAS Common Chemistry |
| 292.13424097200004 g/mol | RDKit | |
| Canonical SMILES | Cl.OC(C=1C=CC=CC1)CNCCC2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C16H20N2O.ClH/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14;/h1-9,16,18-19H,10-12,17H2;1H/t16-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QILVTBCJVNFIDP-NTISSMGPSA-N | CAS Common Chemistry |
| Name | Benzenemethanol, α-[[[2-(4-aminophenyl)ethyl]amino]methyl]-, hydrochloride (1:1), (αR)- | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | 2.556300000000001 | RDKit |
| Molar Refractivity | 86.07790000000004 | RDKit |
