2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine

C14H20N4 — CID 3050783

IUPAC2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine
SMILESCc1cccc(C)c1N/C(=N/C(C)(C)C)NC#N
InChIInChI=1S/C14H20N4/c1-10-7-6-8-11(2)12(10)17-13(16-9-15)18-14(3,4)5/h6-8H,1-5H3,(H2,16,17,18)
InChIKeyGGRLOLARDKIMDE-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.94
Rot. Bonds1

About 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine

2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine (PubChem CID 3050783) has the molecular formula C14H20N4 and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine
PubChem CID3050783
Molecular FormulaC14H20N4
Molecular Weight244.34 g/mol
Exact Mass244.17
IUPAC Name2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine
SMILESCc1cccc(C)c1N/C(=N/C(C)(C)C)NC#N
InChIInChI=1S/C14H20N4/c1-10-7-6-8-11(2)12(10)17-13(16-9-15)18-14(3,4)5/h6-8H,1-5H3,(H2,16,17,18)
InChIKeyGGRLOLARDKIMDE-UHFFFAOYSA-N
XLogP2.94
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.94
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 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine?
The IUPAC name of 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine (CID 3050783) is 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine.
What is the SMILES notation for 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine?
The canonical SMILES for 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine is Cc1cccc(C)c1N/C(=N/C(C)(C)C)NC#N.
What is the InChIKey of 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine?
The InChIKey is GGRLOLARDKIMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4/c1-10-7-6-8-11(2)12(10)17-13(16-9-15)18-14(3,4)5/h6-8H,1-5H3,(H2,16,17,18).
What are the key properties of 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine?
2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine has a molecular weight of 244.34 g/mol, XLogP of 2.94, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-cyano-3-(2,6-dimethylphenyl)guanidine is sourced from PubChem (CID 3050783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).