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Molecule
4-[Ethyl(Phenylmethyl)Amino]Benzaldehyde
CAS: 67676-47-5 · C16H17NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67676-47-5
- Molecular Formula
- C16H17NO
- Molecular Mass
- 239.32 g/mol
Identifiers
CAS Registry Number
67676-47-5
SMILES
CCN(Cc1ccccc1)c1ccc(C=O)cc1
InChI Key
YVBIDCBDRUUGEA-UHFFFAOYSA-N
InChI
InChI=1S/C16H17NO/c1-2-17(12-14-6-4-3-5-7-14)16-10-8-15(13-18)9-11-16/h3-11,13H,2,12H2,1H3
Names and Synonyms
- 4-[Ethyl(Phenylmethyl)Amino]Benzaldehyde Synonym
- Benzaldehyde, 4-[ethyl(phenylmethyl)amino]- Synonym
- 4-[Ethyl(phenylmethyl)amino]benzaldehyde Synonym
- 4-(Benzylethylamino)benzaldehyde Synonym
- NSC 135484 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.32 g/mol | CAS Common Chemistry |
| 239.31799999999998 g/mol | RDKit | |
| 239.318 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)N(CC=2C=CC=CC2)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H17NO/c1-2-17(12-14-6-4-3-5-7-14)16-10-8-15(13-18)9-11-16/h3-11,13H,2,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YVBIDCBDRUUGEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 296-298 °C | CAS Common Chemistry |
| Name | 4-[Ethyl(phenylmethyl)amino]benzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| 20.31 Ų | RDKit | |
| 20.08 Ų | chempirical lib | |
| LogP | 3.5256000000000025 | RDKit |
| 3.5256 | RDKit | |
| Molar Refractivity | 74.99550000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 239.131014164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 239.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H17NO.
