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Molecule
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
Identifiers
CAS Registry Number
104-63-2
SMILES
OCCNCc1ccccc1
InChI Key
XNIOWJUQPMKCIJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO/c11-7-6-10-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
Names and Synonyms
- Benzylethanolamine Common Name
- Ethanol, 2-[(phenylmethyl)amino]- Synonym
- Ethanol, 2-(benzylamino)- Synonym
- 2-[(Phenylmethyl)amino]ethanol Synonym
- N-Benzylethanolamine Synonym
- Benzylethanolamine Synonym
- N-Benzylaminoethanol Synonym
- 2-(Benzylamino)ethanol Synonym
- Benzylaminoethanol Synonym
- Benzyl(2-hydroxyethyl)amine Synonym
- N-Benzyl-2-hydroxyethylamine Synonym
- 2-(N-Benzylamino)ethanol Synonym
- N-Benzyl-2-aminoethanol Synonym
- N-(2-Hydroxyethyl)benzenemethanamine Synonym
- NSC 11271 Synonym
- NSC 177008 Synonym
- NSC 60267 Synonym
- N-(2-Hydroxyethyl)benzylamine Synonym
- 2-(Benzylamino)ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.21 g/mol | CAS Common Chemistry |
| 151.209 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.179 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 151.099714036 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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Quick conversion
MW = 151.21 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13NO.
