1-tert-butyl-3-cyano-2-methylguanidine

C7H14N4 — CID 2748675

IUPAC1-tert-butyl-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NC(C)(C)C
InChIInChI=1S/C7H14N4/c1-7(2,3)11-6(9-4)10-5-8/h1-4H3,(H2,9,10,11)
InChIKeyNVUJPUOLLHDTEO-UHFFFAOYSA-N
MW154.22 g/mol
LogP0.43
Rot. Bonds

About 1-tert-butyl-3-cyano-2-methylguanidine

1-tert-butyl-3-cyano-2-methylguanidine (PubChem CID 2748675) has the molecular formula C7H14N4 and a molecular weight of 154.22 g/mol. Its IUPAC name is 1-tert-butyl-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-tert-butyl-3-cyano-2-methylguanidine
PubChem CID2748675
Molecular FormulaC7H14N4
Molecular Weight154.22 g/mol
Exact Mass154.12
IUPAC Name1-tert-butyl-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NC(C)(C)C
InChIInChI=1S/C7H14N4/c1-7(2,3)11-6(9-4)10-5-8/h1-4H3,(H2,9,10,11)
InChIKeyNVUJPUOLLHDTEO-UHFFFAOYSA-N
XLogP0.43
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'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 1-tert-butyl-3-cyano-2-methylguanidine?
The IUPAC name of 1-tert-butyl-3-cyano-2-methylguanidine (CID 2748675) is 1-tert-butyl-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-tert-butyl-3-cyano-2-methylguanidine?
The canonical SMILES for 1-tert-butyl-3-cyano-2-methylguanidine is C/N=C(\NC#N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-3-cyano-2-methylguanidine?
The InChIKey is NVUJPUOLLHDTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4/c1-7(2,3)11-6(9-4)10-5-8/h1-4H3,(H2,9,10,11).
What are the key properties of 1-tert-butyl-3-cyano-2-methylguanidine?
1-tert-butyl-3-cyano-2-methylguanidine has a molecular weight of 154.22 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-cyano-2-methylguanidine is sourced from PubChem (CID 2748675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).