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4-(1,1-Dimethylethyl)Benzenemethanamine
CAS: 39895-55-1 | C11H17N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39895-55-1
Molecular Formula:
C11H17N
Molecular Mass:
163.26 g/mol
Names and Synonyms:
4-(1,1-Dimethylethyl)Benzenemethanamine
Benzenemethanamine, 4-(1,1-dimethylethyl)-
4-(1,1-Dimethylethyl)benzenemethanamine
4-tert-Butylbenzylamine
p-tert-Butylbenzylamine
[(4-tert-Butylphenyl)methyl]amine
4-t-Butylbenzylamine
(4-tert-Butylphenyl)methanamine
4-(Tertbuthyl)benzylamine
Identifiers:
SMILES:
CC(C)(C)c1ccc(CN)cc1
InChI:
InChI=1S/C11H17N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3
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 |
| 163.26399999999998 g/mol | RDKit | |
| 163.136099544 g/mol | RDKit | |
| Canonical SMILES | NCC1=CC=C(C=C1)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MPWSRGAWRAYBJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)benzenemethanamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.4428 | RDKit |
| Molar Refractivity | 53.033400000000036 | RDKit |
