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N,N-Dibutylbenzenamine
CAS: 613-29-6 | C14H23N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
613-29-6
Molecular Formula:
C14H23N
Molecular Mass:
205.34 g/mol
Names and Synonyms:
N,N-Dibutylbenzenamine
Benzenamine, N,N-dibutyl-
Aniline, N,N-dibutyl-
N,N-Dibutylbenzenamine
N-Phenyldibutylamine
N,N-Dibutylaniline
Dibutylaniline
1,4-Bis(2-butylamino)benzene
Identifiers:
SMILES:
CCCCN(CCCC)c1ccccc1
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
Key Properties
Boiling Point
274.8 °C
CAS Common Chemistry
Melting Point
-32.2 °C
CAS Common Chemistry
Density
0.90 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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 |
|---|
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 | 205.34 g/mol | CAS Common Chemistry |
| 205.345 g/mol | RDKit | |
| 205.183049736 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9000 g/cm3 @ Temp: 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 |
| LogP | 4.093200000000004 | RDKit |
| Molar Refractivity | 68.47100000000005 | RDKit |
