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Benzylethanolamine
CAS: 104-63-2 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
104-63-2
Molecular Formula:
C9H13NO
Molecular Mass:
151.21 g/mol
Names and Synonyms:
Benzylethanolamine
Ethanol, 2-[(phenylmethyl)amino]-
Ethanol, 2-(benzylamino)-
2-[(Phenylmethyl)amino]ethanol
N-Benzylethanolamine
Benzylethanolamine
N-Benzylaminoethanol
2-(Benzylamino)ethanol
Benzylaminoethanol
Benzyl(2-hydroxyethyl)amine
N-Benzyl-2-hydroxyethylamine
2-(N-Benzylamino)ethanol
N-Benzyl-2-aminoethanol
N-(2-Hydroxyethyl)benzenemethanamine
NSC 11271
NSC 177008
NSC 60267
N-(2-Hydroxyethyl)benzylamine
2-(Benzylamino)ethan-1-ol
Identifiers:
SMILES:
OCCNCc1ccccc1
InChI:
InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
Key Properties
Boiling Point
153-156 °C
CAS Common Chemistry
Melting Point
94-95 °C
CAS Common Chemistry
Density
1.18 g/cm³
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 | 151.21 g/mol | CAS Common Chemistry |
| 151.209 g/mol | RDKit | |
| 151.099714036 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.179 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 153-156 °C | CAS Common Chemistry |
| Canonical SMILES | OCCNCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XNIOWJUQPMKCIJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-95 °C | CAS Common Chemistry |
| Name | Benzylethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.26 Ų | RDKit |
| LogP | 0.7685 | RDKit |
| Molar Refractivity | 45.23450000000003 | RDKit |
