2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine

C13H19Cl2N3 — CID 111024821

IUPAC2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2N3/c1-9(2)5-6-17-13(16)18-8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18)
InChIKeyLPOYVTILXIPQGU-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.44
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine

2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine (PubChem CID 111024821) has the molecular formula C13H19Cl2N3 and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine
PubChem CID111024821
Molecular FormulaC13H19Cl2N3
Molecular Weight288.22 g/mol
Exact Mass287.10
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine
SMILESCC(C)CCN/C(N)=N/Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H19Cl2N3/c1-9(2)5-6-17-13(16)18-8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18)
InChIKeyLPOYVTILXIPQGU-UHFFFAOYSA-N
XLogP3.44
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.44
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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Related Compounds

2-[(2,4-dichlorophenyl)methyl]-1-ethylguanidine
CID 111024875
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
1-[N'-[(4-chlorophenyl)methyl]carbamimidoyl]-2-[(2,4-dichlorophenyl)methyl]guanidine
CID 15598981
2-[(2,4-dichlorophenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111024839
2-[(2-bromo-5-fluorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111045740
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111038487
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
2-[(2,4-dichlorophenyl)methyl]-1-(2-methoxyphenyl)guanidine
CID 111024815
1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096635
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine
CID 111758075
1-(3-methylbutyl)-2-[(2-pyrazol-1-ylphenyl)methyl]guanidine
CID 111074457

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine (CID 111024821) is 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine is CC(C)CCN/C(N)=N/Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine?
The InChIKey is LPOYVTILXIPQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3/c1-9(2)5-6-17-13(16)18-8-10-3-4-11(14)7-12(10)15/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine?
2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine has a molecular weight of 288.22 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine is sourced from PubChem (CID 111024821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).