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Molecule
Tribenzylamine
CAS: 620-40-6 · C21H21N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 620-40-6
- Molecular Formula
- C21H21N
- Molecular Mass
- 287.41 g/mol
Identifiers
CAS Registry Number
620-40-6
SMILES
c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1
InChI Key
MXHTZQSKTCCMFG-UHFFFAOYSA-N
InChI
InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2
Names and Synonyms
- Tribenzylamine Synonym
- Benzenemethanamine, N,N-bis(phenylmethyl)- Synonym
- Tribenzylamine Synonym
- N,N-Bis(phenylmethyl)benzenemethanamine Synonym
- (N,N-Dibenzylaminomethyl)benzene Synonym
- N,N,N-Tribenzylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 287.41 g/mol | CAS Common Chemistry |
| 287.406 g/mol | RDKit | |
| Boiling Point | 385 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)CN(CC=2C=CC=CC2)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H21N/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-21-14-8-3-9-15-21/h1-15H,16-18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MXHTZQSKTCCMFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91.5 °C | CAS Common Chemistry |
| Name | Tribenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 4.889000000000004 | RDKit |
| 4.889 | RDKit | |
| Molar Refractivity | 92.27700000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 287.167399672 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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MW = 287.41 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H21N.
