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Molecule
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
Identifiers
CAS Registry Number
39895-55-1
SMILES
CC(C)(C)c1ccc(CN)cc1
InChI Key
MPWSRGAWRAYBJK-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7H,8,12H2,1-3H3
Names and Synonyms
- 4-(1,1-Dimethylethyl)Benzenemethanamine Synonym
- Benzenemethanamine, 4-(1,1-dimethylethyl)- Synonym
- 4-(1,1-Dimethylethyl)benzenemethanamine Synonym
- 4-tert-Butylbenzylamine Synonym
- p-tert-Butylbenzylamine Synonym
- [(4-tert-Butylphenyl)methyl]amine Synonym
- 4-t-Butylbenzylamine Synonym
- (4-tert-Butylphenyl)methanamine Synonym
- 4-(Tertbuthyl)benzylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.26 g/mol | CAS Common Chemistry |
| 163.26399999999998 g/mol | RDKit | |
| 163.264 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 163.136099544 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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 = 163.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17N.
