1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine

C11H15Cl3N4 — CID 116511775

IUPAC1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine
SMILESCCCC/N=C(\NN)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H15Cl3N4/c1-2-3-4-16-11(18-15)17-10-6-8(13)7(12)5-9(10)14/h5-6H,2-4,15H2,1H3,(H2,16,17,18)
InChIKeyTYVGOCFHENRNPJ-UHFFFAOYSA-N
MW309.63 g/mol
LogP3.68
Rot. Bonds4

About 1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine

1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine (PubChem CID 116511775) has the molecular formula C11H15Cl3N4 and a molecular weight of 309.63 g/mol. Its IUPAC name is 1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine
PubChem CID116511775
Molecular FormulaC11H15Cl3N4
Molecular Weight309.63 g/mol
Exact Mass308.04
IUPAC Name1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine
SMILESCCCC/N=C(\NN)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C11H15Cl3N4/c1-2-3-4-16-11(18-15)17-10-6-8(13)7(12)5-9(10)14/h5-6H,2-4,15H2,1H3,(H2,16,17,18)
InChIKeyTYVGOCFHENRNPJ-UHFFFAOYSA-N
XLogP3.68
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.63
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine?
The IUPAC name of 1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine (CID 116511775) is 1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine?
The canonical SMILES for 1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine is CCCC/N=C(\NN)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine?
The InChIKey is TYVGOCFHENRNPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl3N4/c1-2-3-4-16-11(18-15)17-10-6-8(13)7(12)5-9(10)14/h5-6H,2-4,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine?
1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine has a molecular weight of 309.63 g/mol, XLogP of 3.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine is sourced from PubChem (CID 116511775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).