2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine

C15H16BrN3 — CID 162345420

IUPAC2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine
SMILESCc1ccccc1N/C(N)=N/c1c(C)cccc1Br
InChIInChI=1S/C15H16BrN3/c1-10-6-3-4-9-13(10)18-15(17)19-14-11(2)7-5-8-12(14)16/h3-9H,1-2H3,(H3,17,18,19)
InChIKeyPTXDDBRVPLBLQS-UHFFFAOYSA-N
MW318.22 g/mol
LogP4.12
Rot. Bonds2

About 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine

2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine (PubChem CID 162345420) has the molecular formula C15H16BrN3 and a molecular weight of 318.22 g/mol. Its IUPAC name is 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine.

Molecular Properties

Compound Name2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine
PubChem CID162345420
Molecular FormulaC15H16BrN3
Molecular Weight318.22 g/mol
Exact Mass317.05
IUPAC Name2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine
SMILESCc1ccccc1N/C(N)=N/c1c(C)cccc1Br
InChIInChI=1S/C15H16BrN3/c1-10-6-3-4-9-13(10)18-15(17)19-14-11(2)7-5-8-12(14)16/h3-9H,1-2H3,(H3,17,18,19)
InChIKeyPTXDDBRVPLBLQS-UHFFFAOYSA-N
XLogP4.12
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.22
LogP ≤ 54.12
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 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine?
The IUPAC name of 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine (CID 162345420) is 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine.
What is the SMILES notation for 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine?
The canonical SMILES for 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine is Cc1ccccc1N/C(N)=N/c1c(C)cccc1Br.
What is the InChIKey of 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine?
The InChIKey is PTXDDBRVPLBLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3/c1-10-6-3-4-9-13(10)18-15(17)19-14-11(2)7-5-8-12(14)16/h3-9H,1-2H3,(H3,17,18,19).
What are the key properties of 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine?
2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine has a molecular weight of 318.22 g/mol, XLogP of 4.12, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-methylphenyl)-1-(2-methylphenyl)guanidine is sourced from PubChem (CID 162345420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).