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3-(1-Methylethyl)Benzenamine
CAS: 5369-16-4 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5369-16-4
Molecular Formula:
C9H13N
Molecular Weight:
135.20999999999998 g/mol
Names and Synonyms:
3-(1-Methylethyl)Benzenamine
Benzenamine, 3-(1-methylethyl)-
Aniline, m-isopropyl-
3-(1-Methylethyl)benzenamine
m-Cumidine
m-Isopropylaniline
3-Isopropylaniline
3-Cumidine
m-Aminocumene
3-Isopropylphenylamine
3-(1-Methylethyl)aniline
3-Isopropylbenzenamine
3-(Propan-2-yl)aniline
Identifiers:
SMILES:
CC(C)c1cccc(N)c1
InChI:
InChI=1S/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3
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 |
|---|---|---|
| cas-inchi-key | InChIKey=XCCNRBCNYGWTQX-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-(1-Methylethyl)benzenamine None | Legacy Database |
| molecular_mass | 135.21 g/mol | Legacy Database |
| density | 0.95 g/cm³ | Legacy Database |
| cas-boiling-point | 79-80 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | NC1=CC=CC(=C1)C(C)C None | Legacy Database |
| cas-density | 0.9534 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-7(2)8-4-3-5-9(10)6-8/h3-7H,10H2,1-2H3 None | Legacy Database |
| LogP | 2.3922 | 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 | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.943400000000025 | RDKit |
