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Molecule
Phenol, 4-[2-(Methylamino)Ethyl]-, Hydrochloride (1:1)
CAS: 13062-76-5 · C9H14ClNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13062-76-5
- Molecular Formula
- C9H14ClNO
- Molecular Mass
- 187.67 g/mol
Identifiers
CAS Registry Number
13062-76-5
SMILES
CNCCc1ccc(O)cc1.Cl
InChI Key
JNZSSRZVHCKFLK-UHFFFAOYSA-N
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
Names and Synonyms
- Phenol, 4-[2-(Methylamino)Ethyl]-, Hydrochloride (1:1) Systematic Name
- Phenol, 4-[2-(methylamino)ethyl]-, hydrochloride (1:1) Synonym
- Phenol, p-[2-(methylamino)ethyl]-, hydrochloride Synonym
- Phenol, 4-[2-(methylamino)ethyl]-, hydrochloride Synonym
- N-Methyltyramine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.67 g/mol | CAS Common Chemistry |
| 187.667 g/mol | chempirical lib | |
| 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 |
| 1.5759 | RDKit | |
| Molar Refractivity | 52.98550000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 187.076391748 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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40
20
0 ppm
| 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 = 187.67 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H14ClNO.
