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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
Names and Synonyms:
N-Isopropylaniline
Benzenamine, N-(1-methylethyl)-
Aniline, N-isopropyl-
N-(1-Methylethyl)benzenamine
N-Isopropylaniline
N-Phenylisopropylamine
N-Isopropylbenzenamine
Isopropylphenylamine
N-Phenyl-N-(1-methylethyl)amine
N-(1-Methylethyl)phenylamine
Identifiers:
SMILES:
CC(C)Nc1ccccc1
InChI:
InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3
Key Properties
Boiling Point
203 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-10 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999998 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9526 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 203 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 45.200700000000026 | RDKit |
