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Molecule
1-[(3,3-Diphenylpropyl)Methylamino]-2-Methyl-2-Propanol
CAS: 100442-33-9 · C20H27NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100442-33-9
- Molecular Formula
- C20H27NO
- Molecular Mass
- 297.44 g/mol
Identifiers
CAS Registry Number
100442-33-9
SMILES
CN(CCC(c1ccccc1)c1ccccc1)CC(C)(C)O
InChI Key
MQWDISMNBYOLAB-UHFFFAOYSA-N
InChI
InChI=1S/C20H27NO/c1-20(2,22)16-21(3)15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3
Names and Synonyms
- 1-[(3,3-Diphenylpropyl)Methylamino]-2-Methyl-2-Propanol Systematic Name
- 2-Propanol, 1-[(3,3-diphenylpropyl)methylamino]-2-methyl- Synonym
- 1-[(3,3-Diphenylpropyl)methylamino]-2-methyl-2-propanol Synonym
- 2,N-Dimethyl-N-(3,3-diphenylpropyl)-1-amino-2-propanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.44 g/mol | CAS Common Chemistry |
| 297.442 g/mol | RDKit | |
| Canonical SMILES | OC(C)(C)CN(C)CCC(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C20H27NO/c1-20(2,22)16-21(3)15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,19,22H,14-16H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MQWDISMNBYOLAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[(3,3-Diphenylpropyl)methylamino]-2-methyl-2-propanol | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 3.911300000000003 | RDKit |
| 3.9113 | RDKit | |
| Molar Refractivity | 93.13880000000007 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 297.209264484 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
180
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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 = 297.44 g/mol. Edit any field — others recompute live.
