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Molecule
3-(1,1-Dimethylethyl)Benzenamine
CAS: 5369-19-7 · C10H15N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5369-19-7
- Molecular Formula
- C10H15N
- Molecular Mass
- 149.24 g/mol
Identifiers
CAS Registry Number
5369-19-7
SMILES
CC(C)(C)c1cccc(N)c1
InChI Key
DPKTVUKEPNBABS-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3
Names and Synonyms
- 3-(1,1-Dimethylethyl)Benzenamine Synonym
- Benzenamine, 3-(1,1-dimethylethyl)- Synonym
- Aniline, m-tert-butyl- Synonym
- 3-(1,1-Dimethylethyl)benzenamine Synonym
- 3-tert-Butylaniline Synonym
- m-tert-Butylaniline Synonym
- 3-tert-Butylphenylamine Synonym
- 3-(1,1-Dimethylethyl)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.24 g/mol | CAS Common Chemistry |
| 149.23699999999997 g/mol | RDKit | |
| 149.237 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=CC(=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPKTVUKEPNBABS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(1,1-Dimethylethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5663 | RDKit |
| 2.47 | chempirical lib | |
| Molar Refractivity | 49.55440000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 149.12044948 g/mol | RDKit |
| Boiling Point | 83-84 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 149.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N.
