Gramine
| PubChem CID | 6890 |
| Molecular Formula | C11H14N2 |
| Structure |
|
| Synonyms |
Gramine
87-52-5 3-(Dimethylaminomethyl)indole Donaxine Donaxin Gramin 1-(1H-indol-3-yl)-N,N-dimethylmethanamine 1H-Indole-3-methanamine, N,N-dimethyl- beta-Dimethylaminomethylindole Indol-3-ylmethyldimethylamine NSC 16892 (1H-Indol-3-ylmethyl)-dimethyl-amine (Indol-3-ylmethyl)dimethylamine 3-[(Dimethylamino)methyl]indole 3-(N,N-Dimethylaminomethyl)indole (1H-indol-3-ylmethyl)dimethylamine C11H14N2 MFCD00005629 N,N-Dimethyl-1H-indole-3-methanamine Indole, 3-[(dimethylamino)methyl]- FGQ8A78L14 .beta.-Dimethylaminomethylindole NSC-16892 [(1H-indol-3-yl)methyl]dimethylamine N,N-Dimethyl-1H-indole-3-methylamine INDOLE, 3-((DIMETHYLAMINO)METHYL)- 3-[Dimethylaminomethyl]indole 3-((Dimethylamino)methyl)-Indole 3-[(Dimethylamino)methyl]-Indole Donaxine;Gramine 3-((DIMETHYLAMINO)METHYL)INDOLE EINECS 201-749-8 UNII-FGQ8A78L14 AI3-52146 1-(1H-indol-3-yl)-N,N-dimethyl-methanamine Prestwick_245 Gramine, 99% Enamine_005691 GRAMINE [MI] Prestwick0_000629 Prestwick1_000629 Prestwick2_000629 Prestwick3_000629 3-((N,N-Dimethylamino)methyl)indole (Gramine) Oprea1_150946 SCHEMBL63578 b-(Dimethylaminomethyl)indole BSPBio_000598 MLS002153919 beta -dimethylaminomethylindole SCHEMBL445889 SPBio_002817 indole, 3-dimethylaminomethyl- BPBio1_000658 CHEMBL254348 beta-(Dimethylaminomethyl)indole DTXSID3058955 CHEBI:28948 HMS1410C15 HMS1569N20 HMS2096N20 HMS2268O03 HMS3651E18 3-Dimethylaminomethylindol (gramin) HY-N0166 NSC16892 TNP00029 WLN: T56 BMJ D1N1&1 CCG-46378 HB0305 s2304 STL146344 (1H-Indol-3-ylmethyl)-dimethylamine AKOS001055234 1H-Indol-3-yl-N,N-dimethylmethanamine CAS-87-52-5 IDI1_007926 NCGC00016343-01 NCGC00016343-02 NCGC00016343-03 NCGC00016343-04 NCGC00016343-05 NCGC00016343-13 NCGC00142364-01 NCGC00142364-02 NCGC00142364-03 (1H-indol-3-yl)-N,N-dimethylmethanamine .BETA.-(DIMETHYLAMINOMETHYL)INDOLE AC-15584 AS-11847 SMR000112262 SY005107 1H-Indol-3-yl-N,N-dimethylmethanamine # DB-057006 CS-0007885 D0653 N,N-Dimethyl-1H-indole-3-methanamine, 9CI NS00039200 SW196552-2 EN300-05999 C08304 A842252 Q420118 SR-01000636080 SR-01000636080-1 SR-01000636080-4 BRD-K26005076-001-03-7 BRD-K26005076-001-06-0 BRD-K26005076-001-12-8 Z56917380 InChI=1/C11H14N2/c1-13(2)8-9-7-12-11-6-4-3-5-10(9)11/h3-7,12H,8H2,1-2H |
Computed Descriptors
| IUPAC Name | 1-(1H-indol-3-yl)-N,N-dimethylmethanamine |
| SMILES | CN(C)CC1=CNC2=CC=CC=C21 |
| Canonical SMILES | CN(C)CC1=CNC2=CC=CC=C21 |
| 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 |
| InChIKey | OCDGBSUVYYVKQZ-UHFFFAOYSA-N |
Computed Properties
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| Molecular Weight | 174.24 g/mol |
| XLogP3 | 1.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Exact Mass | 174.116 |
| Monoisotopic Mass | 174.116 |
| Topological Polar Surface Area | 19 |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 168 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
1 pairs of Verified P450 and Gramine
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Spodoptera frugiperda | CYP321A9 | R |