1-tert-butyl-2-(3-ethylcyclohexyl)guanidine

C13H27N3 — CID 64748197

IUPAC1-tert-butyl-2-(3-ethylcyclohexyl)guanidine
SMILESCCC1CCCC(/N=C(\N)NC(C)(C)C)C1
InChIInChI=1S/C13H27N3/c1-5-10-7-6-8-11(9-10)15-12(14)16-13(2,3)4/h10-11H,5-9H2,1-4H3,(H3,14,15,16)
InChIKeyJSIZOFUBMZOKIP-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.66
Rot. Bonds2

About 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine

1-tert-butyl-2-(3-ethylcyclohexyl)guanidine (PubChem CID 64748197) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(3-ethylcyclohexyl)guanidine
PubChem CID64748197
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-tert-butyl-2-(3-ethylcyclohexyl)guanidine
SMILESCCC1CCCC(/N=C(\N)NC(C)(C)C)C1
InChIInChI=1S/C13H27N3/c1-5-10-7-6-8-11(9-10)15-12(14)16-13(2,3)4/h10-11H,5-9H2,1-4H3,(H3,14,15,16)
InChIKeyJSIZOFUBMZOKIP-UHFFFAOYSA-N
XLogP2.66
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.66
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine (CID 64748197) is 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine is CCC1CCCC(/N=C(\N)NC(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine?
The InChIKey is JSIZOFUBMZOKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-5-10-7-6-8-11(9-10)15-12(14)16-13(2,3)4/h10-11H,5-9H2,1-4H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine?
1-tert-butyl-2-(3-ethylcyclohexyl)guanidine has a molecular weight of 225.38 g/mol, XLogP of 2.66, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(3-ethylcyclohexyl)guanidine is sourced from PubChem (CID 64748197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).