3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine

C13H30N4 — CID 104884793

IUPAC3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine
SMILESCCCC/N=C(\NN)N(CC)CC(CC)CC
InChIInChI=1S/C13H30N4/c1-5-9-10-15-13(16-14)17(8-4)11-12(6-2)7-3/h12H,5-11,14H2,1-4H3,(H,15,16)
InChIKeyUKARGIJJLLGCSS-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.36
Rot. Bonds8

About 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine

3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine (PubChem CID 104884793) has the molecular formula C13H30N4 and a molecular weight of 242.41 g/mol. Its IUPAC name is 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine.

Molecular Properties

Compound Name3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine
PubChem CID104884793
Molecular FormulaC13H30N4
Molecular Weight242.41 g/mol
Exact Mass242.25
IUPAC Name3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine
SMILESCCCC/N=C(\NN)N(CC)CC(CC)CC
InChIInChI=1S/C13H30N4/c1-5-9-10-15-13(16-14)17(8-4)11-12(6-2)7-3/h12H,5-11,14H2,1-4H3,(H,15,16)
InChIKeyUKARGIJJLLGCSS-UHFFFAOYSA-N
XLogP2.36
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine?
The IUPAC name of 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine (CID 104884793) is 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine.
What is the SMILES notation for 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine?
The canonical SMILES for 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine is CCCC/N=C(\NN)N(CC)CC(CC)CC.
What is the InChIKey of 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine?
The InChIKey is UKARGIJJLLGCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N4/c1-5-9-10-15-13(16-14)17(8-4)11-12(6-2)7-3/h12H,5-11,14H2,1-4H3,(H,15,16).
What are the key properties of 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine?
3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine has a molecular weight of 242.41 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-butyl-1-ethyl-1-(2-ethylbutyl)guanidine is sourced from PubChem (CID 104884793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).