3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine

C13H21N5 — CID 54466798

IUPAC3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine
SMILESC/N=C(/N=C(N)Nc1c(C)cccc1C)N(C)C
InChIInChI=1S/C13H21N5/c1-9-7-6-8-10(2)11(9)16-12(14)17-13(15-3)18(4)5/h6-8H,1-5H3,(H3,14,15,16,17)
InChIKeyXFLOJDVXOVETRG-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.58
Rot. Bonds1

About 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine

3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine (PubChem CID 54466798) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine.

Molecular Properties

Compound Name3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine
PubChem CID54466798
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC Name3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine
SMILESC/N=C(/N=C(N)Nc1c(C)cccc1C)N(C)C
InChIInChI=1S/C13H21N5/c1-9-7-6-8-10(2)11(9)16-12(14)17-13(15-3)18(4)5/h6-8H,1-5H3,(H3,14,15,16,17)
InChIKeyXFLOJDVXOVETRG-UHFFFAOYSA-N
XLogP1.58
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1E)-1-[amino-(2-methoxy-6-methylanilino)methylidene]-2-methylguanidine
CID 88751377
(1Z)-1-[amino-(2-methoxy-6-methylanilino)methylidene]-2-methylguanidine
CID 20543730
1-(2,6-dimethylphenyl)-2-ethylguanidine
CID 62378906
1-(2,6-dimethylphenyl)-3-(N'-methylcarbamimidoyl)urea chloride
CID 53351559
1-(2-ethyl-6-methylphenyl)-2-methylguanidine
CID 62378878
1-amino-3-(2,6-dimethylphenyl)-2-methylguanidine
CID 116510703
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-cyclopentylguanidine
CID 88752390
1-[amino-(2,6-dimethylanilino)methylidene]-2-butan-2-ylguanidine
CID 54537324
1-[bis(dimethylamino)methylidene]-3-(2,6-dimethylphenyl)urea
CID 3050627
(1E)-1-[amino-(2,6-dimethylanilino)methylidene]-2-pentylguanidine
CID 20543690
(1E)-1-[amino-(2,4,6-trimethylanilino)methylidene]-2-methylguanidine
CID 88753489
1-(diaminomethylidene)-3-(2,6-dimethylphenyl)urea;hydrochloride
CID 3052078

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine?
The IUPAC name of 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine (CID 54466798) is 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine.
What is the SMILES notation for 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine?
The canonical SMILES for 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine is C/N=C(/N=C(N)Nc1c(C)cccc1C)N(C)C.
What is the InChIKey of 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine?
The InChIKey is XFLOJDVXOVETRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-9-7-6-8-10(2)11(9)16-12(14)17-13(15-3)18(4)5/h6-8H,1-5H3,(H3,14,15,16,17).
What are the key properties of 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine?
3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine has a molecular weight of 247.35 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(2,6-dimethylanilino)methylidene]-1,1,2-trimethylguanidine is sourced from PubChem (CID 54466798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).