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Molecule
5-Amino-1-methyl-1H-indole
CAS: 102308-97-4 · C9H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102308-97-4
- Molecular Formula
- C9H10N2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
102308-97-4
SMILES
Cn1ccc2cc(N)ccc21
InChI Key
PGTSGPCXPIFQEL-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,10H2,1H3
Names and Synonyms
- 5-Amino-1-methyl-1H-indole Synonym
- 1-Methylindol-5-amine Synonym
- 1-Methyl-1H-Indol-5-Amine Synonym
- 1H-Indol-5-amine, 1-methyl- Synonym
- Indole, 5-amino-1-methyl- Synonym
- 1-Methyl-1H-indol-5-amine Synonym
- 1-Methyl-5-aminoindole Synonym
- 2-Methyl-5-amino-1H-indole Synonym
- (1-Methylindol-5-yl)amine Synonym
- 1-Methyl-5-amino-1H-indole Synonym
- 5-Amino-1-methylindole Synonym
- N-(1-Methyl-1H-indol-5-yl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.193 g/mol | RDKit | |
| 147.201 g/mol | chempirical lib | |
| Canonical SMILES | NC=1C=CC2=C(C=CN2C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PGTSGPCXPIFQEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-101.5 °C | CAS Common Chemistry |
| Name | 1-Methyl-1H-indol-5-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 30.95 Ų | RDKit |
| LogP | 1.7604999999999997 | RDKit |
| 1.7605 | RDKit | |
| Molar Refractivity | 47.331400000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 146.08439832 g/mol | RDKit |
| Boiling Point | 143-144 °C @ 2 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
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MW = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2.
