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Molecule
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
Identifiers
CAS Registry Number
87-52-5
SMILES
CN(C)Cc1c[nH]c2ccccc12
InChI Key
OCDGBSUVYYVKQZ-UHFFFAOYSA-N
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
Names and Synonyms
- Gramine Common Name
- 1H-Indole-3-methanamine, N,N-dimethyl- Synonym
- Indole, 3-[(dimethylamino)methyl]- Synonym
- Gramine Synonym
- N,N-Dimethyl-1H-indole-3-methanamine Synonym
- β-(Dimethylaminomethyl)indole Synonym
- Donaxine Synonym
- Gramin Synonym
- 3-[(Dimethylamino)methyl]indole Synonym
- Donaxin Synonym
- N,N-Dimethyl-1H-indole-3-methylamine Synonym
- 3-(N,N-Dimethylaminomethyl)indole Synonym
- NSC 16892 Synonym
- 3-[(Dimethylamino)methyl]-1H-indole Synonym
- [(1H-Indol-3-yl)methyl]dimethylamine Synonym
- 1-(1H-Indol-3-yl)-N,N-dimethylmethanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.25 g/mol | CAS Common Chemistry |
| 174.24699999999999 g/mol | RDKit | |
| 174.247 g/mol | RDKit | |
| 175.255 g/mol | chempirical lib | |
| 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 |
| 2.08 | chempirical lib | |
| Molar Refractivity | 55.68970000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2727 | RDKit |
| Exact Mass | 174.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 174.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H14N2.
