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Molecule
4,4′-Methylenebis(2,6-Dimethylaniline)
CAS: 4073-98-7 · C17H22N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4073-98-7
- Molecular Formula
- C17H22N2
- Molecular Mass
- 254.38 g/mol
Identifiers
CAS Registry Number
4073-98-7
SMILES
Cc1cc(Cc2cc(C)c(N)c(C)c2)cc(C)c1N
InChI Key
OMHOXRVODFQGCA-UHFFFAOYSA-N
InChI
InChI=1S/C17H22N2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8H,9,18-19H2,1-4H3
Names and Synonyms
- 4,4′-Methylenebis(2,6-Dimethylaniline) Systematic Name
- Benzenamine, 4,4′-methylenebis[2,6-dimethyl- Synonym
- 2,6-Xylidine, 4,4′-methylenedi- Synonym
- 4,4′-Methylenebis[2,6-dimethylbenzenamine] Synonym
- 4,4′-Methylenedi-2,6-xylidine Synonym
- 4,4′-Methylenebis(2,6-dimethylaniline) Synonym
- 4,4′-Methylenebis(2,6-xylidine) Synonym
- 3,3′,5,5′-Tetramethyl-4,4′-diaminodiphenylmethane Synonym
- Kayabond C 200 Synonym
- Kayabond C 200S Synonym
- C 200S Synonym
- 3,3′,5,5′-Tetramethyl-4,4′-methylene dianiline Synonym
- Bis(4-amino-3,5-dimethylphenyl)methane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.38 g/mol | CAS Common Chemistry |
| 254.37699999999998 g/mol | RDKit | |
| 254.377 g/mol | RDKit | |
| Canonical SMILES | NC=1C(=CC(=CC1C)CC=2C=C(C(N)=C(C2)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H22N2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8H,9,18-19H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OMHOXRVODFQGCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.5-123.5 °C | CAS Common Chemistry |
| Name | 4,4′-Methylenebis(2,6-dimethylaniline) | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 52.04 Ų | RDKit |
| LogP | 3.675480000000002 | RDKit |
| 3.6755 | RDKit | |
| 3.53 | chempirical lib | |
| Molar Refractivity | 83.46280000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 254.17829870399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 254.38 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H22N2.
