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N-(1,1-Dimethylethyl)Benzenemethanamine
CAS: 3378-72-1 | C11H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3378-72-1
Molecular Formula:
C11H17N
Molecular Mass:
163.26 g/mol
Names and Synonyms:
N-(1,1-Dimethylethyl)Benzenemethanamine
N-Benzyl-N-tert-butylamine
N-Benzyl-tert-butylamine
N-tert-Butylbenzylamine
Benzenemethanamine, N-(1,1-dimethylethyl)-
Benzylamine, N-tert-butyl-
N-(1,1-Dimethylethyl)benzenemethanamine
Benzyl-tert-butylamine
tert-Butylbenzylamine
N-(tert-Butyl)benzenemethanamine
N-tert-Butyl-N-benzylamine
N-Benzyl-2-methylpropan-2-amine
Identifiers:
SMILES:
CC(C)(C)NCc1ccccc1
InChI:
InChI=1S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
Key Properties
Boiling Point
80-85 °C @ Press: 5 Torr
CAS Common Chemistry
Density
0.90 g/cm³
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 | 163.26 g/mol | CAS Common Chemistry |
| 163.264 g/mol | RDKit | |
| 163.136099544 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.899 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 80-85 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CNC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DLSOILHAKCBARI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(1,1-Dimethylethyl)benzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.574700000000001 | RDKit |
| Molar Refractivity | 53.034700000000036 | RDKit |
