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Molecule
3,5-Bis(1,1-Dimethylethyl)Benzenamine
CAS: 2380-36-1 · C14H23N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2380-36-1
- Molecular Formula
- C14H23N
- Molecular Mass
- 205.34 g/mol
Identifiers
CAS Registry Number
2380-36-1
SMILES
CC(C)(C)c1cc(N)cc(C(C)(C)C)c1
InChI Key
MJKNHXCPGXUEDO-UHFFFAOYSA-N
InChI
InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3
Names and Synonyms
- 3,5-Bis(1,1-Dimethylethyl)Benzenamine Systematic Name
- Benzenamine, 3,5-bis(1,1-dimethylethyl)- Synonym
- Aniline, 3,5-di-tert-butyl- Synonym
- 3,5-Bis(1,1-dimethylethyl)benzenamine Synonym
- 3,5-Di-tert-butylaniline Synonym
- (3,5-Di-tert-butylphenyl)amine Synonym
- 3,5-Bis-tert-butylbenzeneamine Synonym
- 3,5-Di(1,1-dimethylethyl)aniline Synonym
- 3,5-Ditert-butylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.34 g/mol | CAS Common Chemistry |
| 205.34499999999997 g/mol | RDKit | |
| 205.345 g/mol | RDKit | |
| Canonical SMILES | NC=1C=C(C=C(C1)C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9H,15H2,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MJKNHXCPGXUEDO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56 °C | CAS Common Chemistry |
| Name | 3,5-Bis(1,1-dimethylethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.863800000000002 | RDKit |
| 3.8638 | RDKit | |
| 4.03 | chempirical lib | |
| Molar Refractivity | 68.25440000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 205.183049736 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 |
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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 = 205.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H23N.
