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1H-Indole-5-Methanamine
CAS: 81881-74-5 | C9H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81881-74-5
Molecular Formula:
C9H10N2
Molecular Weight:
146.19299999999998 g/mol
Names and Synonyms:
1H-Indole-5-Methanamine
1H-Indole-5-methanamine
5-(Aminomethyl)indole
(1H-Indol-5-ylmethyl)amine
Indole-5-methanamine
((Indol-5-yl)methyl)amine
1-(1H-Indol-5-yl)methanamine
(1H-Indol-5-yl)methanamine
Identifiers:
SMILES:
NCc1ccc2[nH]ccc2c1
InChI:
InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.19299999999998 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 | 1 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.81 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6265999999999998 | RDKit |
| molecular_mass | 146.19 g/mol | Legacy Database |
| cas-canonical-smile | NCC=1C=CC=2NC=CC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C9H10N2/c10-6-7-1-2-9-8(5-7)3-4-11-9/h1-5,11H,6,10H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UAYYSAPJTRVEQA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1H-Indole-5-methanamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.19010000000001 | RDKit |
