1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine

C12H17N5 — CID 3042790

IUPAC1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine
SMILESCC(C)(C)C/N=C(\NC#N)Nc1cccnc1
InChIInChI=1S/C12H17N5/c1-12(2,3)8-15-11(16-9-13)17-10-5-4-6-14-7-10/h4-7H,8H2,1-3H3,(H2,15,16,17)
InChIKeyDVFDIUYWCJGOOJ-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.97
Rot. Bonds2

About 1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine

1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine (PubChem CID 3042790) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine.

Molecular Properties

Compound Name1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine
PubChem CID3042790
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine
SMILESCC(C)(C)C/N=C(\NC#N)Nc1cccnc1
InChIInChI=1S/C12H17N5/c1-12(2,3)8-15-11(16-9-13)17-10-5-4-6-14-7-10/h4-7H,8H2,1-3H3,(H2,15,16,17)
InChIKeyDVFDIUYWCJGOOJ-UHFFFAOYSA-N
XLogP1.97
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine?
The IUPAC name of 1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine (CID 3042790) is 1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine.
What is the SMILES notation for 1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine?
The canonical SMILES for 1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine is CC(C)(C)C/N=C(\NC#N)Nc1cccnc1.
What is the InChIKey of 1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine?
The InChIKey is DVFDIUYWCJGOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-12(2,3)8-15-11(16-9-13)17-10-5-4-6-14-7-10/h4-7H,8H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine?
1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine has a molecular weight of 231.30 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-(2,2-dimethylpropyl)-3-pyridin-3-ylguanidine is sourced from PubChem (CID 3042790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).