1-tert-butyl-2-octan-4-ylguanidine

C13H29N3 — CID 106025625

IUPAC1-tert-butyl-2-octan-4-ylguanidine
SMILESCCCCC(CCC)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C13H29N3/c1-6-8-10-11(9-7-2)15-12(14)16-13(3,4)5/h11H,6-10H2,1-5H3,(H3,14,15,16)
InChIKeyYCJUTRPIDXWLBC-UHFFFAOYSA-N
MW227.40 g/mol
LogP3.05
Rot. Bonds6

About 1-tert-butyl-2-octan-4-ylguanidine

1-tert-butyl-2-octan-4-ylguanidine (PubChem CID 106025625) has the molecular formula C13H29N3 and a molecular weight of 227.40 g/mol. Its IUPAC name is 1-tert-butyl-2-octan-4-ylguanidine.

Molecular Properties

Compound Name1-tert-butyl-2-octan-4-ylguanidine
PubChem CID106025625
Molecular FormulaC13H29N3
Molecular Weight227.40 g/mol
Exact Mass227.24
IUPAC Name1-tert-butyl-2-octan-4-ylguanidine
SMILESCCCCC(CCC)/N=C(\N)NC(C)(C)C
InChIInChI=1S/C13H29N3/c1-6-8-10-11(9-7-2)15-12(14)16-13(3,4)5/h11H,6-10H2,1-5H3,(H3,14,15,16)
InChIKeyYCJUTRPIDXWLBC-UHFFFAOYSA-N
XLogP3.05
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.40
LogP ≤ 53.05
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'}

Analyze 1-tert-butyl-2-octan-4-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-octan-4-ylguanidine?
The IUPAC name of 1-tert-butyl-2-octan-4-ylguanidine (CID 106025625) is 1-tert-butyl-2-octan-4-ylguanidine.
What is the SMILES notation for 1-tert-butyl-2-octan-4-ylguanidine?
The canonical SMILES for 1-tert-butyl-2-octan-4-ylguanidine is CCCCC(CCC)/N=C(\N)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-octan-4-ylguanidine?
The InChIKey is YCJUTRPIDXWLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3/c1-6-8-10-11(9-7-2)15-12(14)16-13(3,4)5/h11H,6-10H2,1-5H3,(H3,14,15,16).
What are the key properties of 1-tert-butyl-2-octan-4-ylguanidine?
1-tert-butyl-2-octan-4-ylguanidine has a molecular weight of 227.40 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-octan-4-ylguanidine is sourced from PubChem (CID 106025625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).