Back to Search
Molecule
N-Isopropylaniline
CAS: 768-52-5 · C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 768-52-5
- Molecular Formula
- C9H13N
- Molecular Mass
- 135.21 g/mol
Identifiers
CAS Registry Number
768-52-5
SMILES
CC(C)Nc1ccccc1
InChI Key
FRCFWPVMFJMNDP-UHFFFAOYSA-N
InChI
InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3
Names and Synonyms
- N-Isopropylaniline Synonym
- Benzenamine, N-(1-methylethyl)- Synonym
- Aniline, N-isopropyl- Synonym
- N-(1-Methylethyl)benzenamine Synonym
- N-Isopropylaniline Synonym
- N-Phenylisopropylamine Synonym
- N-Isopropylbenzenamine Synonym
- Isopropylphenylamine Synonym
- N-Phenyl-N-(1-methylethyl)amine Synonym
- N-(1-Methylethyl)phenylamine 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 | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9526 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | C=1C=CC(=CC1)NC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FRCFWPVMFJMNDP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -10 °C | CAS Common Chemistry |
| Name | N-Isopropylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.506900000000001 | RDKit |
| 2.5069 | RDKit | |
| Molar Refractivity | 45.200700000000026 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 |
| Boiling Point | 203 °C @ 760 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
Convert
Quick conversion
MW = 135.21 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H13N.
