Back to Search
Molecule
4-Isopropylaniline
CAS: 99-88-7 · C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 99-88-7
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
99-88-7
SMILES
CC(C)c1ccc(N)cc1
InChI Key
LRTFPLFDLJYEKT-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
Names and Synonyms
- 4-Isopropylaniline Synonym
- Benzenamine, 4-(1-methylethyl)- Synonym
- Cumidine Synonym
- 4-(1-Methylethyl)benzenamine Synonym
- 4-Aminocumene Synonym
- 4-Amino-1-isopropylbenzene Synonym
- β-(4-Aminophenyl)propane Synonym
- p-Cumidine Synonym
- p-Isopropylaniline Synonym
- 4-Isopropylaniline Synonym
- 4-Aminoisopropylbenzene Synonym
- 1-Amino-4-isopropylbenzene Synonym
- 4-Isopropylphenylamine Synonym
- 4-(2-Propyl)aniline Synonym
- 4-Isopropylbenzenamine Synonym
- NSC 7198 Synonym
- [4-(1-Methylethyl)phenyl]amine Synonym
- 4-(Propan-2-yl)aniline Synonym
- p-Aminocumene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 4-Isopropylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3922000000000008 | RDKit |
| 2.3922 | RDKit | |
| Molar Refractivity | 44.943400000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 135.104799416 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
Convert
Quick conversion
MW = 135.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
