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1,1′-[(4-Methylphenyl)Imino]Bis[2-Propanol]
CAS: 38668-48-3 | C13H21NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
38668-48-3
Molecular Formula:
C13H21NO2
Molecular Mass:
223.32 g/mol
Names and Synonyms:
1,1′-[(4-Methylphenyl)Imino]Bis[2-Propanol]
2-Propanol, 1,1′-[(4-methylphenyl)imino]bis-
2-Propanol, 1,1′-(p-tolylimino)di-
1,1′-[(4-Methylphenyl)imino]bis[2-propanol]
Diisopropanol-p-toluidine
N,N-Bis(2-hydroxypropyl)-p-toluidine
N,N-Diisopropanol-p-toluidine
N,N-Di(2-hydroxypropyl)-p-toluidine
N,N-Bis(2-hydroxypropyl)-4-methylaniline
1-[(2-Hydroxypropyl)(4-methylphenyl)amino]propan-2-ol
Identifiers:
SMILES:
Cc1ccc(N(CC(C)O)CC(C)O)cc1
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.32 g/mol | CAS Common Chemistry |
| 223.31600000000003 g/mol | RDKit | |
| 223.157228912 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 |
| LogP | 1.5630199999999999 | RDKit |
| Molar Refractivity | 66.75360000000005 | RDKit |
