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Molecule
3,3′-Dimethyl[1,1′-Binaphthalene]-4,4′-Diamine
CAS: 13138-48-2 · C22H20N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13138-48-2
- Molecular Formula
- C22H20N2
- Molecular Mass
- 312.42 g/mol
Identifiers
CAS Registry Number
13138-48-2
SMILES
Cc1cc(-c2cc(C)c(N)c3ccccc23)c2ccccc2c1N
InChI Key
FTEGMIZQLGXBNA-UHFFFAOYSA-N
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
Names and Synonyms
- 3,3′-Dimethyl[1,1′-Binaphthalene]-4,4′-Diamine Systematic Name
- [1,1′-Binaphthalene]-4,4′-diamine, 3,3′-dimethyl- Synonym
- Naphthidine, 3,3′-dimethyl- Synonym
- 3,3′-Dimethyl[1,1′-binaphthalene]-4,4′-diamine Synonym
- 3,3′-Dimethylnaphthidine Synonym
- Dimethylnaphthidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.42 g/mol | CAS Common Chemistry |
| 312.41600000000005 g/mol | RDKit | |
| 312.416 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 |
| 5.4412 | RDKit | |
| Molar Refractivity | 105.18880000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0909 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 312.16264864 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.
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MW = 312.42 g/mol. Edit any field — others recompute live.
