1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine

C15H22N4 — CID 3050784

IUPAC1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine
SMILESCCC(C)(C)/N=C(\NC#N)Nc1c(C)cccc1C
InChIInChI=1S/C15H22N4/c1-6-15(4,5)19-14(17-10-16)18-13-11(2)8-7-9-12(13)3/h7-9H,6H2,1-5H3,(H2,17,18,19)
InChIKeyMGPCFLSZHITRBW-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.33
Rot. Bonds3

About 1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine

1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine (PubChem CID 3050784) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine
PubChem CID3050784
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine
SMILESCCC(C)(C)/N=C(\NC#N)Nc1c(C)cccc1C
InChIInChI=1S/C15H22N4/c1-6-15(4,5)19-14(17-10-16)18-13-11(2)8-7-9-12(13)3/h7-9H,6H2,1-5H3,(H2,17,18,19)
InChIKeyMGPCFLSZHITRBW-UHFFFAOYSA-N
XLogP3.33
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.33
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-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine?
The IUPAC name of 1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine (CID 3050784) is 1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine.
What is the SMILES notation for 1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine?
The canonical SMILES for 1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine is CCC(C)(C)/N=C(\NC#N)Nc1c(C)cccc1C.
What is the InChIKey of 1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine?
The InChIKey is MGPCFLSZHITRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-6-15(4,5)19-14(17-10-16)18-13-11(2)8-7-9-12(13)3/h7-9H,6H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine?
1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine has a molecular weight of 258.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(2,6-dimethylphenyl)-2-(2-methylbutan-2-yl)guanidine is sourced from PubChem (CID 3050784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).