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3-(1,1-Dimethylethyl)Benzenamine
CAS: 5369-19-7 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5369-19-7
Molecular Formula:
C10H15N
Molecular Mass:
149.24 g/mol
Names and Synonyms:
3-(1,1-Dimethylethyl)Benzenamine
Benzenamine, 3-(1,1-dimethylethyl)-
Aniline, m-tert-butyl-
3-(1,1-Dimethylethyl)benzenamine
3-tert-Butylaniline
m-tert-Butylaniline
3-tert-Butylphenylamine
3-(1,1-Dimethylethyl)aniline
Identifiers:
SMILES:
CC(C)(C)c1cccc(N)c1
InChI:
InChI=1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3
Key Properties
Boiling Point
83-84 °C @ Press: 2 Torr
CAS Common Chemistry
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 | 149.24 g/mol | CAS Common Chemistry |
| 149.23699999999997 g/mol | RDKit | |
| 149.12044948 g/mol | RDKit | |
| Boiling Point | 83-84 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 49.55440000000003 | RDKit |
