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Molecule
N-(1,1-Dimethylethyl)Benzenemethanamine
CAS: 3378-72-1 · C11H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3378-72-1
- Molecular Formula
- C11H17N
- Molecular Mass
- 163.26 g/mol
Identifiers
CAS Registry Number
3378-72-1
SMILES
CC(C)(C)NCc1ccccc1
InChI Key
DLSOILHAKCBARI-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N/c1-11(2,3)12-9-10-7-5-4-6-8-10/h4-8,12H,9H2,1-3H3
Names and Synonyms
- N-(1,1-Dimethylethyl)Benzenemethanamine Synonym
- N-Benzyl-N-tert-butylamine Synonym
- N-Benzyl-tert-butylamine Synonym
- N-tert-Butylbenzylamine Synonym
- Benzenemethanamine, N-(1,1-dimethylethyl)- Synonym
- Benzylamine, N-tert-butyl- Synonym
- N-(1,1-Dimethylethyl)benzenemethanamine Synonym
- Benzyl-tert-butylamine Synonym
- tert-Butylbenzylamine Synonym
- N-(tert-Butyl)benzenemethanamine Synonym
- N-tert-Butyl-N-benzylamine Synonym
- N-Benzyl-2-methylpropan-2-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.26 g/mol | CAS Common Chemistry |
| 163.264 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.899 g/cm3 @ 25 °C | 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 |
| 2.5747 | RDKit | |
| Molar Refractivity | 53.034700000000036 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 |
| Boiling Point | 80-85 °C @ 5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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Quick conversion
MW = 163.26 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17N.
