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N-Butylaniline
CAS: 1126-78-9 | C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1126-78-9
Molecular Formula:
C10H15N
Molecular Weight:
149.23699999999997 g/mol
Names and Synonyms:
N-Butylaniline
Benzenamine, N-butyl-
Aniline, N-butyl-
N-Butylbenzenamine
N-Butylaniline
N-(n-Butyl)aniline
Butylaniline
4-(Phenylamino)butane
Butylphenylamine
N-Phenylbutylamine
NSC 7114
Identifiers:
SMILES:
CCCCNc1ccccc1
InChI:
InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 149.23699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 149.12044948 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.898600000000001 | RDKit |
| molecular_mass | 149.24 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 243.5 °C None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)NCCCC None | Legacy Database |
| cas-density | 0.9358 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VSHTWPWTCXQLQN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -14.4 °C None | Legacy Database |
| cas-name | N-Butylaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 49.839700000000036 | RDKit |
