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Gramine
CAS: 87-52-5 | C11H14N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87-52-5
Molecular Formula:
C11H14N2
Molecular Mass:
174.25 g/mol
Names and Synonyms:
Gramine
1H-Indole-3-methanamine, N,N-dimethyl-
Indole, 3-[(dimethylamino)methyl]-
Gramine
N,N-Dimethyl-1H-indole-3-methanamine
β-(Dimethylaminomethyl)indole
Donaxine
Gramin
3-[(Dimethylamino)methyl]indole
Donaxin
N,N-Dimethyl-1H-indole-3-methylamine
3-(N,N-Dimethylaminomethyl)indole
NSC 16892
3-[(Dimethylamino)methyl]-1H-indole
[(1H-Indol-3-yl)methyl]dimethylamine
1-(1H-Indol-3-yl)-N,N-dimethylmethanamine
Identifiers:
SMILES:
CN(C)Cc1c[nH]c2ccccc12
InChI:
InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3
Key Properties
Melting Point
138.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.25 g/mol | CAS Common Chemistry |
| 174.24699999999999 g/mol | RDKit | |
| 174.115698448 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gramine | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC2=C(C1)NC=C2CN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCDGBSUVYYVKQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 138.5 °C | CAS Common Chemistry |
| Name | Gramine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 19.03 Ų | RDKit |
| LogP | 2.2295 | RDKit |
| Molar Refractivity | 55.68970000000003 | RDKit |
