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Molecule
1,1′-[(4-Methylphenyl)Imino]Bis[2-Propanol]
CAS: 38668-48-3 · C13H21NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38668-48-3
- Molecular Formula
- C13H21NO2
- Molecular Mass
- 223.32 g/mol
Identifiers
CAS Registry Number
38668-48-3
SMILES
Cc1ccc(N(CC(C)O)CC(C)O)cc1
InChI Key
JFZVSHAMRZPOPA-UHFFFAOYSA-N
InChI
InChI=1S/C13H21NO2/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)16/h4-7,11-12,15-16H,8-9H2,1-3H3
Names and Synonyms
- 1,1′-[(4-Methylphenyl)Imino]Bis[2-Propanol] Synonym
- 2-Propanol, 1,1′-[(4-methylphenyl)imino]bis- Synonym
- 2-Propanol, 1,1′-(p-tolylimino)di- Synonym
- 1,1′-[(4-Methylphenyl)imino]bis[2-propanol] Synonym
- Diisopropanol-p-toluidine Synonym
- N,N-Bis(2-hydroxypropyl)-p-toluidine Synonym
- N,N-Diisopropanol-p-toluidine Synonym
- N,N-Di(2-hydroxypropyl)-p-toluidine Synonym
- N,N-Bis(2-hydroxypropyl)-4-methylaniline Synonym
- 1-[(2-Hydroxypropyl)(4-methylphenyl)amino]propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.32 g/mol | CAS Common Chemistry |
| 223.31600000000003 g/mol | RDKit | |
| 223.316 g/mol | RDKit | |
| Canonical SMILES | OC(C)CN(C1=CC=C(C=C1)C)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H21NO2/c1-10-4-6-13(7-5-10)14(8-11(2)15)9-12(3)16/h4-7,11-12,15-16H,8-9H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JFZVSHAMRZPOPA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1′-[(4-Methylphenyl)imino]bis[2-propanol] | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| 43.47 Ų | chempirical lib | |
| LogP | 1.5630199999999999 | RDKit |
| 1.563 | RDKit | |
| Molar Refractivity | 66.75360000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 223.157228912 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 = 223.32 g/mol. Edit any field — others recompute live.
