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Molecule
4-Butylaniline
CAS: 104-13-2 · C10H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-13-2
- Molecular Formula
- C10H15N
- Molecular Mass
- 149.24 g/mol
Identifiers
CAS Registry Number
104-13-2
SMILES
CCCCc1ccc(N)cc1
InChI Key
OGIQUQKNJJTLSZ-UHFFFAOYSA-N
InChI
InChI=1S/C10H15N/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4,11H2,1H3
Names and Synonyms
- 4-Butylaniline Systematic Name
- Benzenamine, 4-butyl- Synonym
- Aniline, p-butyl- Synonym
- 4-Butylbenzenamine Synonym
- p-Butylaniline Synonym
- 4-Butylaniline Synonym
- p-Aminobutylbenzene Synonym
- p-n-Butylaniline Synonym
- 4-n-Butylaniline Synonym
- p-Butylaminobenzene Synonym
- (4-Butylphenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.24 g/mol | CAS Common Chemistry |
| 149.237 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.946 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 261 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15N/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8H,2-4,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGIQUQKNJJTLSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80.5-81.5 °C | CAS Common Chemistry |
| Name | 4-Butylaniline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.6114000000000006 | RDKit |
| 2.6114 | RDKit | |
| 2.47 | chempirical lib | |
| Molar Refractivity | 49.46640000000003 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 = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15N.
