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Molecule
Α1-[[(1,1-Dimethylethyl)(Phenylmethyl)Amino]Methyl]-4-Hydroxy-1,3-Benzenedimethanol
CAS: 24085-03-8 · C20H27NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24085-03-8
- Molecular Formula
- C20H27NO3
- Molecular Mass
- 329.44 g/mol
Identifiers
CAS Registry Number
24085-03-8
SMILES
CC(C)(C)N(Cc1ccccc1)CC(O)c1ccc(O)c(CO)c1
InChI Key
NZBXAYHLQSMNQS-UHFFFAOYSA-N
InChI
InChI=1S/C20H27NO3/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/h4-11,19,22-24H,12-14H2,1-3H3
Names and Synonyms
- Α1-[[(1,1-Dimethylethyl)(Phenylmethyl)Amino]Methyl]-4-Hydroxy-1,3-Benzenedimethanol Synonym
- 1,3-Benzenedimethanol, α1-[[(1,1-dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy- Synonym
- m-Xylene-α,α′-diol, α1-[(benzyl-tert-butylamino)methyl]-4-hydroxy- Synonym
- α1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol Synonym
- α1-Benzyl-tert-butylaminomethyl-4-hydroxy-m-xylene-α1,α3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 329.44 g/mol | CAS Common Chemistry |
| 329.4400000000001 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(C=C1CO)C(O)CN(CC=2C=CC=CC2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H27NO3/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/h4-11,19,22-24H,12-14H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NZBXAYHLQSMNQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α1-[[(1,1-Dimethylethyl)(phenylmethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.93000000000001 Ų | RDKit |
| 63.93 Ų | RDKit | |
| 63.7 Ų | chempirical lib | |
| LogP | 3.218600000000002 | RDKit |
| 3.2186 | RDKit | |
| Molar Refractivity | 95.59440000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 329.199093724 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.
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MW = 329.44 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H27NO3.
