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4-(1-Naphthalenyl)Benzenamine
CAS: 125404-00-4 | C16H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125404-00-4
- Molecular Formula
- C16H13N
- Molecular Mass
- 219.29 g/mol
Identifiers
CAS Registry Number
125404-00-4
SMILES
Nc1ccc(-c2cccc3ccccc23)cc1
InChI Key
OGHOZWNRKYYYHY-UHFFFAOYSA-N
InChI
InChI=1S/C16H13N/c17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,17H2
Names and Synonyms
- 4-(1-Naphthalenyl)Benzenamine Systematic Name
- Benzenamine, 4-(1-naphthalenyl)- Synonym
- 4-(1-Naphthalenyl)benzenamine Synonym
- 1-(4-Aminophenyl)naphthalene Synonym
- 1-(4′-Aminophenyl)naphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.29 g/mol | CAS Common Chemistry |
| 219.287 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C(C=C1)C2=CC=CC=3C=CC=CC32 | CAS Common Chemistry |
| InChI | InChI=1S/C16H13N/c17-14-10-8-13(9-11-14)16-7-3-5-12-4-1-2-6-15(12)16/h1-11H,17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OGHOZWNRKYYYHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1-Naphthalenyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 4.089000000000002 | RDKit |
| 4.089 | RDKit | |
| Molar Refractivity | 73.79640000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.104799416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
Related
Related molecules
Other compounds with formula C16H13N.
