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Molecule
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
Identifiers
CAS Registry Number
43229-65-8
SMILES
COc1ccc(CC(C)NCc2ccccc2)cc1
InChI Key
CVGPWMGXKOKNFD-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Methoxy-Α-Methyl-N-(Phenylmethyl)Benzeneethanamine Synonym
- Benzeneethanamine, 4-methoxy-α-methyl-N-(phenylmethyl)- Synonym
- Phenethylamine, N-benzyl-p-methoxy-α-methyl- Synonym
- 4-Methoxy-α-methyl-N-(phenylmethyl)benzeneethanamine Synonym
- N-Benzyl-4-methoxy-α-methylbenzeneethanamine Synonym
- 1-(4-Methoxyphenyl)-2-(benzylamino)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 255.36 g/mol | CAS Common Chemistry |
| 255.36100000000002 g/mol | RDKit | |
| 255.361 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 |
| 21.26 Ų | RDKit | |
| LogP | 3.416000000000002 | RDKit |
| 3.416 | RDKit | |
| 3.6 | chempirical lib | |
| Molar Refractivity | 79.44170000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2941 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 255.162314292 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.
External Resources
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MW = 255.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H21NO.
