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Molecule
N-Phenyldiethanolamine
CAS: 120-07-0 · C10H15NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 120-07-0
- Molecular Formula
- C10H15NO2
- Molecular Mass
- 181.24 g/mol
Identifiers
CAS Registry Number
120-07-0
SMILES
OCCN(CCO)c1ccccc1
InChI Key
OJPDDQSCZGTACX-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2
Names and Synonyms
- N-Phenyldiethanolamine Common Name
- Ethanol, 2,2′-(phenylimino)bis- Synonym
- Ethanol, 2,2′-(phenylimino)di- Synonym
- 2,2′-(Phenylimino)bis[ethanol] Synonym
- Diethanolaminobenzene Synonym
- Diethanolaniline Synonym
- N,N-Di(2-hydroxyethyl)aniline Synonym
- 2,2′-(Phenylimino)diethanol Synonym
- N-Phenyldiethanolamine Synonym
- Phenyldiethanolamine Synonym
- N,N-Di(β-hydroxyethyl)aniline Synonym
- N,N-Bis(2-hydroxyethyl)aniline Synonym
- Phenylbis(2-hydroxyethyl)amine Synonym
- N,N-Diethanolaniline Synonym
- N-Phenyl-N,N-diethanolamine Synonym
- Diethanolphenylamine Synonym
- N,N-Bis(β-hydroxyethyl)aniline Synonym
- [Bis(2-hydroxyethyl)amino]benzene Synonym
- N-Phenyliminodiethanol Synonym
- 3-Phenyl-3-azapentane-1,5-diol Synonym
- NSC 6327 Synonym
- 2-[(2-Hydroxyethyl)phenylamino]ethanol Synonym
- N,N-Dihydroxyethylaniline Synonym
- N,N-Bis(2-hydroxyethyl)-N-phenylamine Synonym
- Bis(2-hydroxyethyl)aniline Synonym
- 2,2′-(Phenylazanediyl)diethanol Synonym
- 2-[N-(2-Hydroxyethyl)anilino]ethanol Synonym
- 2-[(2-Hydroxyethyl)(phenyl)amino]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.24 g/mol | CAS Common Chemistry |
| 181.235 g/mol | RDKit | |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | OCCN(C=1C=CC=CC1)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO2/c12-8-6-11(7-9-13)10-4-2-1-3-5-10/h1-5,12-13H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OJPDDQSCZGTACX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57 °C | CAS Common Chemistry |
| Name | N-Phenyldiethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| 43.47 Ų | chempirical lib | |
| LogP | 0.47759999999999986 | RDKit |
| 0.4776 | RDKit | |
| Molar Refractivity | 52.82660000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 181.11027872 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
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.
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MW = 181.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO2.
