1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine

C13H20BrN3 — CID 107579098

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1cc(N/C(N)=N/CC(C)C)cc(C)c1Br
InChIInChI=1S/C13H20BrN3/c1-8(2)7-16-13(15)17-11-5-9(3)12(14)10(4)6-11/h5-6,8H,7H2,1-4H3,(H3,15,16,17)
InChIKeyIYHRCUYBKBUPKC-UHFFFAOYSA-N
MW298.23 g/mol
LogP3.45
Rot. Bonds3

About 1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine

1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine (PubChem CID 107579098) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine
PubChem CID107579098
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine
SMILESCc1cc(N/C(N)=N/CC(C)C)cc(C)c1Br
InChIInChI=1S/C13H20BrN3/c1-8(2)7-16-13(15)17-11-5-9(3)12(14)10(4)6-11/h5-6,8H,7H2,1-4H3,(H3,15,16,17)
InChIKeyIYHRCUYBKBUPKC-UHFFFAOYSA-N
XLogP3.45
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 53.45
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-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine (CID 107579098) is 1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine is Cc1cc(N/C(N)=N/CC(C)C)cc(C)c1Br.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine?
The InChIKey is IYHRCUYBKBUPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-8(2)7-16-13(15)17-11-5-9(3)12(14)10(4)6-11/h5-6,8H,7H2,1-4H3,(H3,15,16,17).
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine?
1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine has a molecular weight of 298.23 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 107579098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).