1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine

C13H27N3 — CID 64732537

IUPAC1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine
SMILESCC1CC(C)CC(/N=C(\N)NC(C)(C)C)C1
InChIInChI=1S/C13H27N3/c1-9-6-10(2)8-11(7-9)15-12(14)16-13(3,4)5/h9-11H,6-8H2,1-5H3,(H3,14,15,16)
InChIKeyHYJLYIXXEYBJBP-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.51
Rot. Bonds1

About 1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine

1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine (PubChem CID 64732537) has the molecular formula C13H27N3 and a molecular weight of 225.38 g/mol. Its IUPAC name is 1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine
PubChem CID64732537
Molecular FormulaC13H27N3
Molecular Weight225.38 g/mol
Exact Mass225.22
IUPAC Name1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine
SMILESCC1CC(C)CC(/N=C(\N)NC(C)(C)C)C1
InChIInChI=1S/C13H27N3/c1-9-6-10(2)8-11(7-9)15-12(14)16-13(3,4)5/h9-11H,6-8H2,1-5H3,(H3,14,15,16)
InChIKeyHYJLYIXXEYBJBP-UHFFFAOYSA-N
XLogP2.51
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.51
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-(3,5-dimethylcyclohexyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine (CID 64732537) is 1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine is CC1CC(C)CC(/N=C(\N)NC(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine?
The InChIKey is HYJLYIXXEYBJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3/c1-9-6-10(2)8-11(7-9)15-12(14)16-13(3,4)5/h9-11H,6-8H2,1-5H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine?
1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine has a molecular weight of 225.38 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(3,5-dimethylcyclohexyl)guanidine is sourced from PubChem (CID 64732537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).