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Molecule
1-(4-Aminophenyl)-1-Butanone
CAS: 1688-71-7 · C10H13NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1688-71-7
- Molecular Formula
- C10H13NO
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
1688-71-7
SMILES
CCCC(=O)c1ccc(N)cc1
InChI Key
CYCSOZSEBPZGPC-UHFFFAOYSA-N
InChI
InChI=1S/C10H13NO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3,11H2,1H3
Names and Synonyms
- 1-(4-Aminophenyl)-1-Butanone Systematic Name
- 1-Butanone, 1-(4-aminophenyl)- Synonym
- Butyrophenone, 4′-amino- Synonym
- 1-(4-Aminophenyl)-1-butanone Synonym
- p-Aminobutyrophenone Synonym
- 4′-Aminobutyrophenone Synonym
- 1-(4-Aminophenyl)butan-1-one Synonym
- 4-Aminophenylbutanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.21999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(N)C=C1)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H13NO/c1-2-3-10(12)8-4-6-9(11)7-5-8/h4-7H,2-3,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYCSOZSEBPZGPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84 °C | CAS Common Chemistry |
| Name | 1-(4-Aminophenyl)-1-butanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 2.2516000000000007 | RDKit |
| 2.2516 | RDKit | |
| Molar Refractivity | 50.09290000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 163.099714036 g/mol | RDKit |
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 = 163.22 g/mol. Edit any field — others recompute live.
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