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Molecule
N,N-Dibutylbenzenamine
CAS: 613-29-6 · C14H23N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 613-29-6
- Molecular Formula
- C14H23N
- Molecular Mass
- 205.34 g/mol
Identifiers
CAS Registry Number
613-29-6
SMILES
CCCCN(CCCC)c1ccccc1
InChI Key
FZPXKEPZZOEPGX-UHFFFAOYSA-N
InChI
InChI=1S/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3
Names and Synonyms
- N,N-Dibutylbenzenamine Systematic Name
- Benzenamine, N,N-dibutyl- Synonym
- Aniline, N,N-dibutyl- Synonym
- N,N-Dibutylbenzenamine Synonym
- N-Phenyldibutylamine Synonym
- N,N-Dibutylaniline Synonym
- Dibutylaniline Synonym
- 1,4-Bis(2-butylamino)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.34 g/mol | CAS Common Chemistry |
| 205.345 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9000 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 274.8 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)N(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N/c1-3-5-12-15(13-6-4-2)14-10-8-7-9-11-14/h7-11H,3-6,12-13H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FZPXKEPZZOEPGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -32.2 °C | CAS Common Chemistry |
| Name | N,N-Dibutylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 4.093200000000004 | RDKit |
| 4.0932 | RDKit | |
| 4.03 | chempirical lib | |
| Molar Refractivity | 68.47100000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 205.183049736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 205.34 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H23N.
