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Molecule
2-[(1,1-Dimethylethyl)(Phenylmethyl)Amino]-1-[4-Hydroxy-3-(Hydroxymethyl)Phenyl]Ethanone
CAS: 64092-10-0 · C20H25NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 64092-10-0
- Molecular Formula
- C20H25NO3
- Molecular Mass
- 327.42 g/mol
Identifiers
CAS Registry Number
64092-10-0
SMILES
CC(C)(C)N(CC(=O)c1ccc(O)c(CO)c1)Cc1ccccc1
InChI Key
OCLIQASIQHOWRE-UHFFFAOYSA-N
InChI
InChI=1S/C20H25NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,22-23H,12-14H2,1-3H3
Names and Synonyms
- 2-[(1,1-Dimethylethyl)(Phenylmethyl)Amino]-1-[4-Hydroxy-3-(Hydroxymethyl)Phenyl]Ethanone Systematic Name
- Ethanone, 2-[(1,1-dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]- Synonym
- 2-[(1,1-Dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone Synonym
- Benzylsalbutamon Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.42 g/mol | CAS Common Chemistry |
| 327.42400000000004 g/mol | RDKit | |
| 327.424 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(O)C(=C1)CO)CN(CC=2C=CC=CC2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO3/c1-20(2,3)21(12-15-7-5-4-6-8-15)13-19(24)16-9-10-18(23)17(11-16)14-22/h4-11,22-23H,12-14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCLIQASIQHOWRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(1,1-Dimethylethyl)(phenylmethyl)amino]-1-[4-hydroxy-3-(hydroxymethyl)phenyl]ethanone | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.77000000000001 Ų | RDKit |
| 60.77 Ų | RDKit | |
| 60.54 Ų | chempirical lib | |
| LogP | 3.3679000000000023 | RDKit |
| 3.3679 | RDKit | |
| Molar Refractivity | 94.96510000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 327.18344366 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 = 327.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H25NO3.
