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Molecule
N-Ethyl-1-Naphthalenamine
CAS: 118-44-5 · C12H13N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 118-44-5
- Molecular Formula
- C12H13N
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
118-44-5
SMILES
CCNc1cccc2ccccc12
InChI Key
KDFFXYVOTKKBDI-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3
Names and Synonyms
- N-Ethyl-1-Naphthalenamine Synonym
- 1-Naphthalenamine, N-ethyl- Synonym
- 1-Naphthylamine, N-ethyl- Synonym
- N-Ethyl-1-naphthalenamine Synonym
- Ethyl-α-naphthylamine Synonym
- N-Ethyl-α-naphthylamine Synonym
- N-Ethyl-1-naphthylamine Synonym
- 1-(Ethylamino)naphthalene Synonym
- N-Ethyl-1-aminonaphthalene Synonym
- NSC 8636 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.24299999999997 g/mol | RDKit | |
| 171.243 g/mol | RDKit | |
| Boiling Point | 305 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=C2NCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KDFFXYVOTKKBDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-165 °C (decomp) @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | N-Ethyl-1-naphthalenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 3.271600000000001 | RDKit |
| 3.2716 | RDKit | |
| Molar Refractivity | 58.11170000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 171.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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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MW = 171.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N.
