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Molecule
1H-Indole-5-Methanamine
CAS: 81881-74-5 · C9H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81881-74-5
- Molecular Formula
- C9H10N2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
81881-74-5
SMILES
NCc1ccc2[nH]ccc2c1
InChI Key
UAYYSAPJTRVEQA-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2
Names and Synonyms
- 1H-Indole-5-Methanamine Synonym
- 1H-Indole-5-methanamine Synonym
- 5-(Aminomethyl)indole Synonym
- (1H-Indol-5-ylmethyl)amine Synonym
- Indole-5-methanamine Synonym
- ((Indol-5-yl)methyl)amine Synonym
- 1-(1H-Indol-5-yl)methanamine Synonym
- (1H-Indol-5-yl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.19299999999998 g/mol | RDKit | |
| 146.193 g/mol | RDKit | |
| 147.201 g/mol | chempirical lib | |
| Canonical SMILES | NCC=1C=CC=2NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UAYYSAPJTRVEQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Indole-5-methanamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.81 Ų | RDKit |
| 38.02 Ų | chempirical lib | |
| LogP | 1.6265999999999998 | RDKit |
| 1.6266 | RDKit | |
| Molar Refractivity | 46.19010000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 146.08439832 g/mol | RDKit |
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.
