3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine

C8H19N5 — CID 83031736

IUPAC3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(C)C(C)C(C)C
InChIInChI=1S/C8H19N5/c1-5(2)6(3)13(4)8(11)12-7(9)10/h5-6H,1-4H3,(H5,9,10,11,12)
InChIKeyYWLMCYPQHHLXRT-UHFFFAOYSA-N
MW185.27 g/mol
LogP0.17
Rot. Bonds2

About 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine

3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine (PubChem CID 83031736) has the molecular formula C8H19N5 and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine
PubChem CID83031736
Molecular FormulaC8H19N5
Molecular Weight185.27 g/mol
Exact Mass185.16
IUPAC Name3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine
SMILES[H]/N=C(\N=C(N)N)N(C)C(C)C(C)C
InChIInChI=1S/C8H19N5/c1-5(2)6(3)13(4)8(11)12-7(9)10/h5-6H,1-4H3,(H5,9,10,11,12)
InChIKeyYWLMCYPQHHLXRT-UHFFFAOYSA-N
XLogP0.17
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.17
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine?
The IUPAC name of 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine (CID 83031736) is 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine.
What is the SMILES notation for 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine?
The canonical SMILES for 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine is [H]/N=C(\N=C(N)N)N(C)C(C)C(C)C.
What is the InChIKey of 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine?
The InChIKey is YWLMCYPQHHLXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N5/c1-5(2)6(3)13(4)8(11)12-7(9)10/h5-6H,1-4H3,(H5,9,10,11,12).
What are the key properties of 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine?
3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine has a molecular weight of 185.27 g/mol, XLogP of 0.17, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diaminomethylidene)-1-methyl-1-(3-methylbutan-2-yl)guanidine is sourced from PubChem (CID 83031736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).