1,3-ditert-butyl-2-prop-2-enylguanidine

C12H25N3 — CID 59816771

IUPAC1,3-ditert-butyl-2-prop-2-enylguanidine
SMILESC=CCN=C(NC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C12H25N3/c1-8-9-13-10(14-11(2,3)4)15-12(5,6)7/h8H,1,9H2,2-7H3,(H2,13,14,15)
InChIKeyKRWLEMXQTNKQGF-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.30
Rot. Bonds2

About 1,3-ditert-butyl-2-prop-2-enylguanidine

1,3-ditert-butyl-2-prop-2-enylguanidine (PubChem CID 59816771) has the molecular formula C12H25N3 and a molecular weight of 211.35 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-prop-2-enylguanidine.

Molecular Properties

Compound Name1,3-ditert-butyl-2-prop-2-enylguanidine
PubChem CID59816771
Molecular FormulaC12H25N3
Molecular Weight211.35 g/mol
Exact Mass211.20
IUPAC Name1,3-ditert-butyl-2-prop-2-enylguanidine
SMILESC=CCN=C(NC(C)(C)C)NC(C)(C)C
InChIInChI=1S/C12H25N3/c1-8-9-13-10(14-11(2,3)4)15-12(5,6)7/h8H,1,9H2,2-7H3,(H2,13,14,15)
InChIKeyKRWLEMXQTNKQGF-UHFFFAOYSA-N
XLogP2.30
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-prop-2-enylguanidine?
The IUPAC name of 1,3-ditert-butyl-2-prop-2-enylguanidine (CID 59816771) is 1,3-ditert-butyl-2-prop-2-enylguanidine.
What is the SMILES notation for 1,3-ditert-butyl-2-prop-2-enylguanidine?
The canonical SMILES for 1,3-ditert-butyl-2-prop-2-enylguanidine is C=CCN=C(NC(C)(C)C)NC(C)(C)C.
What is the InChIKey of 1,3-ditert-butyl-2-prop-2-enylguanidine?
The InChIKey is KRWLEMXQTNKQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3/c1-8-9-13-10(14-11(2,3)4)15-12(5,6)7/h8H,1,9H2,2-7H3,(H2,13,14,15).
What are the key properties of 1,3-ditert-butyl-2-prop-2-enylguanidine?
1,3-ditert-butyl-2-prop-2-enylguanidine has a molecular weight of 211.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-2-prop-2-enylguanidine is sourced from PubChem (CID 59816771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).