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Molecule
Dibenzylaniline
CAS: 91-73-6 · C20H19N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 91-73-6
- Molecular Formula
- C20H19N
- Molecular Mass
- 273.38 g/mol
Identifiers
CAS Registry Number
91-73-6
SMILES
c1ccc(CN(Cc2ccccc2)c2ccccc2)cc1
InChI Key
ISGXOWLMGOPVPB-UHFFFAOYSA-N
InChI
InChI=1S/C20H19N/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-15H,16-17H2
Names and Synonyms
- Dibenzylaniline Synonym
- Benzenemethanamine, N-phenyl-N-(phenylmethyl)- Synonym
- Dibenzylamine, N-phenyl- Synonym
- N-Phenyl-N-(phenylmethyl)benzenemethanamine Synonym
- N,N-Dibenzylaniline Synonym
- Benzenamine, N,N-bis(phenylmethyl)- Synonym
- Dibenzylaniline Synonym
- N-Phenyldibenzylamine Synonym
- NSC 6243 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.38 g/mol | CAS Common Chemistry |
| 273.379 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.04436 g/cm3 @ 80 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibenzylaniline | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)N(CC=2C=CC=CC2)CC=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H19N/c1-4-10-18(11-5-1)16-21(20-14-8-3-9-15-20)17-19-12-6-2-7-13-19/h1-15H,16-17H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ISGXOWLMGOPVPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69 °C | CAS Common Chemistry |
| Name | Dibenzylaniline | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 4.893400000000004 | RDKit |
| 4.8934 | RDKit | |
| Molar Refractivity | 89.21300000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 273.151749608 g/mol | RDKit |
| Boiling Point | 226 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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.
External Resources
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MW = 273.38 g/mol; density = 1.040 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H19N.
