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4-[Ethyl(Phenylmethyl)Amino]Benzaldehyde
CAS: 67676-47-5 | C16H17NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67676-47-5
Molecular Formula:
C16H17NO
Molecular Mass:
239.32 g/mol
Names and Synonyms:
4-[Ethyl(Phenylmethyl)Amino]Benzaldehyde
Benzaldehyde, 4-[ethyl(phenylmethyl)amino]-
4-[Ethyl(phenylmethyl)amino]benzaldehyde
4-(Benzylethylamino)benzaldehyde
NSC 135484
Identifiers:
SMILES:
CCN(Cc1ccccc1)c1ccc(C=O)cc1
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
Key Properties
Melting Point
296-298 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.32 g/mol | CAS Common Chemistry |
| 239.31799999999998 g/mol | RDKit | |
| 239.131014164 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 |
| LogP | 3.5256000000000025 | RDKit |
| Molar Refractivity | 74.99550000000005 | RDKit |
