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Phenol, 4-[2-(Methylamino)Ethyl]-, Hydrochloride (1:1)
CAS: 13062-76-5 | C9H14ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13062-76-5
Molecular Formula:
C9H14ClNO
Molecular Mass:
187.67 g/mol
Names and Synonyms:
Phenol, 4-[2-(Methylamino)Ethyl]-, Hydrochloride (1:1)
Phenol, 4-[2-(methylamino)ethyl]-, hydrochloride (1:1)
Phenol, p-[2-(methylamino)ethyl]-, hydrochloride
Phenol, 4-[2-(methylamino)ethyl]-, hydrochloride
N-Methyltyramine hydrochloride
Identifiers:
SMILES:
CNCCc1ccc(O)cc1.Cl
InChI:
InChI=1S/C9H13NO.ClH/c1-10-7-6-8-2-4-9(11)5-3-8;/h2-5,10-11H,6-7H2,1H3;1H
Key Properties
Melting Point
145-147 °C
CAS Common Chemistry
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 | 187.67 g/mol | CAS Common Chemistry |
| 187.076391748 g/mol | RDKit | |
| Canonical SMILES | Cl.OC1=CC=C(C=C1)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO.ClH/c1-10-7-6-8-2-4-9(11)5-3-8;/h2-5,10-11H,6-7H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JNZSSRZVHCKFLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145-147 °C | CAS Common Chemistry |
| Name | Phenol, 4-[2-(methylamino)ethyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 1.5758999999999999 | RDKit |
| Molar Refractivity | 52.98550000000003 | RDKit |
