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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 Weight:
135.20999999999998 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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.21 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 203 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | C=1C=CC(=CC1)NC(C)C None | Legacy Database |
| cas-density | 0.9526 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=FRCFWPVMFJMNDP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -10 °C None | Legacy Database |
| cas-name | N-Isopropylaniline None | Legacy Database |
| LogP | 2.506900000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.20999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.03 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.200700000000026 | RDKit |
