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3,3′-Dimethyl[1,1′-Binaphthalene]-4,4′-Diamine
CAS: 13138-48-2 | C22H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13138-48-2
Molecular Formula:
C22H20N2
Molecular Mass:
312.42 g/mol
Names and Synonyms:
3,3′-Dimethyl[1,1′-Binaphthalene]-4,4′-Diamine
[1,1′-Binaphthalene]-4,4′-diamine, 3,3′-dimethyl-
Naphthidine, 3,3′-dimethyl-
3,3′-Dimethyl[1,1′-binaphthalene]-4,4′-diamine
3,3′-Dimethylnaphthidine
Dimethylnaphthidine
Identifiers:
SMILES:
Cc1cc(-c2cc(C)c(N)c3ccccc23)c2ccccc2c1N
InChI:
InChI=1S/C22H20N2/c1-13-11-19(15-7-3-5-9-17(15)21(13)23)20-12-14(2)22(24)18-10-6-4-8-16(18)20/h3-12H,23-24H2,1-2H3
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 | 312.42 g/mol | CAS Common Chemistry |
| 312.41600000000005 g/mol | RDKit | |
| 312.16264864 g/mol | RDKit | |
| Canonical SMILES | NC=1C=2C=CC=CC2C(=CC1C)C3=CC(=C(N)C=4C=CC=CC43)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H20N2/c1-13-11-19(15-7-3-5-9-17(15)21(13)23)20-12-14(2)22(24)18-10-6-4-8-16(18)20/h3-12H,23-24H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FTEGMIZQLGXBNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,3′-Dimethyl[1,1′-binaphthalene]-4,4′-diamine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 5.441240000000003 | RDKit |
| Molar Refractivity | 105.18880000000004 | RDKit |
