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1-Methyl-1H-Indol-5-Amine
CAS: 102308-97-4 | C9H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102308-97-4
Molecular Formula:
C9H10N2
Molecular Weight:
146.193 g/mol
Names and Synonyms:
1-Methyl-1H-Indol-5-Amine
1H-Indol-5-amine, 1-methyl-
Indole, 5-amino-1-methyl-
1-Methyl-1H-indol-5-amine
1-Methyl-5-aminoindole
2-Methyl-5-amino-1H-indole
(1-Methylindol-5-yl)amine
1-Methyl-5-amino-1H-indole
5-Amino-1-methylindole
5-Amino-1-methyl-1H-indole
1-Methylindol-5-amine
N-(1-Methyl-1H-indol-5-yl)amine
Identifiers:
SMILES:
Cn1ccc2cc(N)ccc21
InChI:
InChI=1S/C9H10N2/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,10H2,1H3
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 | 146.19 g/mol | Legacy Database |
| cas-boiling-point | 143-144 °C @ Press: 2 Torr None | Legacy Database |
| cas-canonical-smile | NC=1C=CC2=C(C=CN2C)C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H10N2/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,10H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=PGTSGPCXPIFQEL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 100-101.5 °C None | Legacy Database |
| cas-name | 1-Methyl-1H-indol-5-amine None | Legacy Database |
| LogP | 1.7604999999999997 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.193 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.08439832 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 30.95 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 47.331400000000016 | RDKit |
