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Molecule
5-[(2-Hydroxyethyl)Amino]-2-Methylphenol
CAS: 55302-96-0 · C9H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55302-96-0
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
55302-96-0
SMILES
Cc1ccc(NCCO)cc1O
InChI Key
YGRFRBUGAPOJDU-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3
Names and Synonyms
- 5-[(2-Hydroxyethyl)Amino]-2-Methylphenol Systematic Name
- Phenol, 5-[(2-hydroxyethyl)amino]-2-methyl- Synonym
- 5-[(2-Hydroxyethyl)amino]-2-methylphenol Synonym
- 2-Methyl-5-(N-β-hydroxyethylamino)phenol Synonym
- 5-(2-Hydroxyethylamino)-2-methylphenol Synonym
- 2-Methyl-5-[(2-hydroxyethyl)amino]phenol Synonym
- 5-N-(β-Hydroxyethyl)amino-2-methylphenol Synonym
- 5-[(β-Hydroxyethyl)amino]-2-methylphenol Synonym
- 5-[N-(2-Hydroxyethyl)amino]-2-methylphenol Synonym
- 2-Methyl-5-hydroxyethylaminophenol Synonym
- 1-Methyl-2-hydroxy-4-(β-hydroxyethyl)aminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20800000000003 g/mol | RDKit | |
| 167.208 g/mol | RDKit | |
| Canonical SMILES | OC1=CC(=CC=C1C)NCCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c1-7-2-3-8(6-9(7)12)10-4-5-11/h2-3,6,10-12H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGRFRBUGAPOJDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-[(2-Hydroxyethyl)amino]-2-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
| 52.49 Ų | RDKit | |
| LogP | 1.1048199999999997 | RDKit |
| 1.1048 | RDKit | |
| Molar Refractivity | 48.41930000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 167.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 167.21 g/mol. Edit any field — others recompute live.
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