3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine

C8H16N4 — CID 89205247

IUPAC3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(/NC#N)N(C)C
InChIInChI=1S/C8H16N4/c1-7(2)5-10-8(11-6-9)12(3)4/h7H,5H2,1-4H3,(H,10,11)
InChIKeyPXBDZWYZSZCGPL-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.63
Rot. Bonds2

About 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine

3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine (PubChem CID 89205247) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine
PubChem CID89205247
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(/NC#N)N(C)C
InChIInChI=1S/C8H16N4/c1-7(2)5-10-8(11-6-9)12(3)4/h7H,5H2,1-4H3,(H,10,11)
InChIKeyPXBDZWYZSZCGPL-UHFFFAOYSA-N
XLogP0.63
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.63
H-Bond Donors ≤ 51
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 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine?
The IUPAC name of 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine (CID 89205247) is 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine?
The canonical SMILES for 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine is CC(C)C/N=C(/NC#N)N(C)C.
What is the InChIKey of 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine?
The InChIKey is PXBDZWYZSZCGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-7(2)5-10-8(11-6-9)12(3)4/h7H,5H2,1-4H3,(H,10,11).
What are the key properties of 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine?
3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine has a molecular weight of 168.24 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-1,1-dimethyl-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 89205247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).