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Molecule
3-Hydroxy-N,N-dibutylaniline
CAS: 43141-69-1 · C14H23NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 43141-69-1
- Molecular Formula
- C14H23NO
- Molecular Mass
- 221.34 g/mol
Identifiers
CAS Registry Number
43141-69-1
SMILES
CCCCN(CCCC)c1cccc(O)c1
InChI Key
KHSTZMGCKHBFJX-UHFFFAOYSA-N
InChI
InChI=1S/C14H23NO/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13/h7-9,12,16H,3-6,10-11H2,1-2H3
Names and Synonyms
- 3-Hydroxy-N,N-dibutylaniline Synonym
- N,N-Dibutyl-3-Aminophenol Synonym
- m-(Dibutylamino)phenol Synonym
- Phenol, 3-(dibutylamino)- Synonym
- 3-(Dibutylamino)phenol Synonym
- N,N-Dibutyl-m-aminophenol Synonym
- N,N-Di-n-butyl-m-aminophenol Synonym
- N,N-Dibutyl-3-aminophenol Synonym
- 3-(N,N-Dibutylamino)phenol Synonym
- N,N-Dibutyl-3-hydroxyaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.34 g/mol | CAS Common Chemistry |
| 221.344 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(=C1)N(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H23NO/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13/h7-9,12,16H,3-6,10-11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KHSTZMGCKHBFJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Dibutyl-3-aminophenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.47 Ų | RDKit |
| 23.24 Ų | chempirical lib | |
| LogP | 3.7988000000000026 | RDKit |
| 3.7988 | RDKit | |
| 3.74 | chempirical lib | |
| Molar Refractivity | 70.13580000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 221.177964356 g/mol | RDKit |
| Boiling Point | 184-186 °C @ 12 Torr | CAS Common Chemistry |
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 = 221.34 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H23NO.
