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Molecule
4-Pentylaniline
CAS: 33228-44-3 · C11H17N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33228-44-3
- Molecular Formula
- C11H17N
- Molecular Mass
- 163.26 g/mol
Identifiers
CAS Registry Number
33228-44-3
SMILES
CCCCCc1ccc(N)cc1
InChI Key
DGFTWBUZRHAHTH-UHFFFAOYSA-N
InChI
InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3
Names and Synonyms
- 4-Pentylaniline Systematic Name
- Benzenamine, 4-pentyl- Synonym
- Aniline, p-pentyl- Synonym
- 4-Pentylbenzenamine Synonym
- p-n-Pentylaniline Synonym
- p-Pentylaniline Synonym
- p-Amylaniline Synonym
- 4-Pentylaniline Synonym
- 4-n-Pentylaniline Synonym
- 4-Pentylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.26 g/mol | CAS Common Chemistry |
| 163.26399999999998 g/mol | RDKit | |
| 163.264 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.950 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | NC1=CC=C(C=C1)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H17N/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9H,2-5,12H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGFTWBUZRHAHTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Pentylaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.001500000000001 | RDKit |
| 3.0015 | RDKit | |
| 2.86 | chempirical lib | |
| Molar Refractivity | 54.08340000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 163.136099544 g/mol | RDKit |
| Boiling Point | 130 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 163.26 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H17N.
