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Molecule
N,N-Diethyl-1-Naphthalenamine
CAS: 84-95-7 · C14H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-95-7
- Molecular Formula
- C14H17N
- Molecular Mass
- 199.30 g/mol
Identifiers
CAS Registry Number
84-95-7
SMILES
CCN(CC)c1cccc2ccccc12
InChI Key
XLEMRIJDZGESRG-UHFFFAOYSA-N
InChI
InChI=1S/C14H17N/c1-3-15(4-2)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3
Names and Synonyms
- N,N-Diethyl-1-Naphthalenamine Systematic Name
- 1-Naphthalenamine, N,N-diethyl- Synonym
- 1-Naphthylamine, N,N-diethyl- Synonym
- N,N-Diethyl-1-naphthalenamine Synonym
- N,N-Diethyl-1-naphthylamine Synonym
- N,N-Diethyl-α-naphthylamine Synonym
- 1-(Diethylamino)naphthalene Synonym
- NSC 6340 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.30 g/mol | CAS Common Chemistry |
| 199.297 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.015 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 285 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)C=CC=C2N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H17N/c1-3-15(4-2)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XLEMRIJDZGESRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Diethyl-1-naphthalenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 3.6860000000000026 | RDKit |
| 3.686 | RDKit | |
| Molar Refractivity | 67.50900000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 199.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| 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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MW = 199.30 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
