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Molecule
Ethylbenzylamine
CAS: 14321-27-8 · C9H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14321-27-8
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
14321-27-8
SMILES
CCNCc1ccccc1
InChI Key
HVAAHUDGWQAAOJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
Names and Synonyms
- Ethylbenzylamine Common Name
- Benzenemethanamine, N-ethyl- Synonym
- Benzylamine, N-ethyl- Synonym
- N-Ethylbenzenemethanamine Synonym
- N-Benzylethylamine Synonym
- N-Ethylbenzylamine Synonym
- N-Benzyl-N-ethylamine Synonym
- Ethylbenzylamine Synonym
- N-(Phenylmethyl)ethylamine Synonym
- Ethyl(phenylmethyl)amine Synonym
- N-Ethyl-N-benzylamine Synonym
- N-Benzylethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Boiling Point | 194 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CNCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-2-10-8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HVAAHUDGWQAAOJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 81.5 °C | CAS Common Chemistry |
| Name | Ethylbenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 1.7961 | RDKit |
| Molar Refractivity | 43.822700000000026 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
