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Molecule
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 Mass
- 149.24 g/mol
Identifiers
CAS Registry Number
1126-78-9
SMILES
CCCCNc1ccccc1
InChI Key
VSHTWPWTCXQLQN-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3
Names and Synonyms
- N-Butylaniline Synonym
- Benzenamine, N-butyl- Synonym
- Aniline, N-butyl- Synonym
- N-Butylbenzenamine Synonym
- N-Butylaniline Synonym
- N-(n-Butyl)aniline Synonym
- Butylaniline Synonym
- 4-(Phenylamino)butane Synonym
- Butylphenylamine Synonym
- N-Phenylbutylamine Synonym
- NSC 7114 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.24 g/mol | CAS Common Chemistry |
| 149.23699999999997 g/mol | RDKit | |
| 149.237 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9358 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 243.5 °C | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)NCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-2-3-9-11-10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VSHTWPWTCXQLQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -14.4 °C | CAS Common Chemistry |
| Name | N-Butylaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.898600000000001 | RDKit |
| 2.8986 | RDKit | |
| Molar Refractivity | 49.839700000000036 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 149.12044948 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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Quick conversion
MW = 149.24 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N.
