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Molecule
N-(Phenylmethyl)Hexadecanamide
CAS: 74058-71-2 · C23H39NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 74058-71-2
- Molecular Formula
- C23H39NO
- Molecular Mass
- 345.57 g/mol
Identifiers
CAS Registry Number
74058-71-2
SMILES
CCCCCCCCCCCCCCCC(O)=NCc1ccccc1
InChI Key
MLGPKWUKOQAAGI-UHFFFAOYSA-N
InChI
InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)24-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3,(H,24,25)
Names and Synonyms
- N-(Phenylmethyl)Hexadecanamide Synonym
- Hexadecanamide, N-(phenylmethyl)- Synonym
- Hexadecanamide, N-benzyl- Synonym
- N-(Phenylmethyl)hexadecanamide Synonym
- N-Benzylpalmitamide Synonym
- N-Benzylhexadecanamide Synonym
- Macamide 1 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 345.57 g/mol | CAS Common Chemistry |
| 345.571 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC=1C=CC=CC1)CCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C23H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-23(25)24-21-22-18-15-14-16-19-22/h14-16,18-19H,2-13,17,20-21H2,1H3,(H,24,25) | CAS Common Chemistry |
| InChI Key | InChIKey=MLGPKWUKOQAAGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94.5-95 °C | CAS Common Chemistry |
| Name | N-(Phenylmethyl)hexadecanamide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 7.624400000000008 | RDKit |
| 7.6244 | RDKit | |
| 6.95 | chempirical lib | |
| Molar Refractivity | 110.52180000000008 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6957 | RDKit |
| 0.7 | chempirical lib | |
| Exact Mass | 345.303164868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 345.57 g/mol. Edit any field — others recompute live.
