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Molecule
4-Butoxybenzenamine
CAS: 4344-55-2 · C10H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4344-55-2
- Molecular Formula
- C10H15NO
- Molecular Mass
- 165.24 g/mol
Identifiers
CAS Registry Number
4344-55-2
SMILES
CCCCOc1ccc(N)cc1
InChI Key
UBRIHZOFEJHMIT-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8,11H2,1H3
Names and Synonyms
- 4-Butoxybenzenamine Synonym
- Benzenamine, 4-butoxy- Synonym
- Aniline, p-butoxy- Synonym
- 4-Butoxybenzenamine Synonym
- p-Butoxyaniline Synonym
- 4-Butoxyaniline Synonym
- p-Butyloxyaniline Synonym
- p-n-Butoxyaniline Synonym
- (4-Butoxyphenyl)amine Synonym
- 4-Amino-1-butoxybenzene Synonym
- NSC 5443 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.24 g/mol | CAS Common Chemistry |
| 165.23599999999996 g/mol | RDKit | |
| 165.236 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(N)C=C1)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H15NO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7H,2-3,8,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UBRIHZOFEJHMIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | 4-Butoxybenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.4477 | RDKit |
| Molar Refractivity | 51.25740000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 165.1153641 g/mol | RDKit |
| Boiling Point | 143-144 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 165.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H15NO.
