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N-Ethyl-1-Naphthalenamine
CAS: 118-44-5 | C12H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
118-44-5
Molecular Formula:
C12H13N
Molecular Mass:
171.24 g/mol
Names and Synonyms:
N-Ethyl-1-Naphthalenamine
1-Naphthalenamine, N-ethyl-
1-Naphthylamine, N-ethyl-
N-Ethyl-1-naphthalenamine
Ethyl-α-naphthylamine
N-Ethyl-α-naphthylamine
N-Ethyl-1-naphthylamine
1-(Ethylamino)naphthalene
N-Ethyl-1-aminonaphthalene
NSC 8636
Identifiers:
SMILES:
CCNc1cccc2ccccc12
InChI:
InChI=1S/C12H13N/c1-2-13-12-9-5-7-10-6-3-4-8-11(10)12/h3-9,13H,2H2,1H3
Key Properties
Boiling Point
305 °C
CAS Common Chemistry
Melting Point
164-165 °C (decomp) @ Solvent: Diethyl ether
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 | 171.24 g/mol | CAS Common Chemistry |
| 171.24299999999997 g/mol | RDKit | |
| 171.104799416 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 |
| Molar Refractivity | 58.11170000000003 | RDKit |
