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4-Methoxy-Α-Methyl-N-(Phenylmethyl)Benzeneethanamine
CAS: 43229-65-8 | C17H21NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
43229-65-8
Molecular Formula:
C17H21NO
Molecular Mass:
255.36 g/mol
Names and Synonyms:
4-Methoxy-Α-Methyl-N-(Phenylmethyl)Benzeneethanamine
Benzeneethanamine, 4-methoxy-α-methyl-N-(phenylmethyl)-
Phenethylamine, N-benzyl-p-methoxy-α-methyl-
4-Methoxy-α-methyl-N-(phenylmethyl)benzeneethanamine
N-Benzyl-4-methoxy-α-methylbenzeneethanamine
1-(4-Methoxyphenyl)-2-(benzylamino)propane
Identifiers:
SMILES:
COc1ccc(CC(C)NCc2ccccc2)cc1
InChI:
InChI=1S/C17H21NO/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15/h3-11,14,18H,12-13H2,1-2H3
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 | 255.36 g/mol | CAS Common Chemistry |
| 255.36100000000002 g/mol | RDKit | |
| 255.162314292 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1)CC(NCC=2C=CC=CC2)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H21NO/c1-14(18-13-16-6-4-3-5-7-16)12-15-8-10-17(19-2)11-9-15/h3-11,14,18H,12-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVGPWMGXKOKNFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-α-methyl-N-(phenylmethyl)benzeneethanamine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| LogP | 3.416000000000002 | RDKit |
| Molar Refractivity | 79.44170000000005 | RDKit |
