1,2-bis(4-bromo-2-methylphenyl)guanidine

C15H15Br2N3 — CID 14125583

IUPAC1,2-bis(4-bromo-2-methylphenyl)guanidine
SMILESCc1cc(Br)ccc1/N=C(\N)Nc1ccc(Br)cc1C
InChIInChI=1S/C15H15Br2N3/c1-9-7-11(16)3-5-13(9)19-15(18)20-14-6-4-12(17)8-10(14)2/h3-8H,1-2H3,(H3,18,19,20)
InChIKeyYSFOTGFAHZYTEJ-UHFFFAOYSA-N
MW397.11 g/mol
LogP4.89
Rot. Bonds2

About 1,2-bis(4-bromo-2-methylphenyl)guanidine

1,2-bis(4-bromo-2-methylphenyl)guanidine (PubChem CID 14125583) has the molecular formula C15H15Br2N3 and a molecular weight of 397.11 g/mol. Its IUPAC name is 1,2-bis(4-bromo-2-methylphenyl)guanidine.

Molecular Properties

Compound Name1,2-bis(4-bromo-2-methylphenyl)guanidine
PubChem CID14125583
Molecular FormulaC15H15Br2N3
Molecular Weight397.11 g/mol
Exact Mass394.96
IUPAC Name1,2-bis(4-bromo-2-methylphenyl)guanidine
SMILESCc1cc(Br)ccc1/N=C(\N)Nc1ccc(Br)cc1C
InChIInChI=1S/C15H15Br2N3/c1-9-7-11(16)3-5-13(9)19-15(18)20-14-6-4-12(17)8-10(14)2/h3-8H,1-2H3,(H3,18,19,20)
InChIKeyYSFOTGFAHZYTEJ-UHFFFAOYSA-N
XLogP4.89
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.11
LogP ≤ 54.89
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

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2-(2,4-dibromophenyl)-1-hydroxyguanidine
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4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
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CID 80618601
N-(4-bromo-2-methylphenyl)-2-methylbutanediamide
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acetic acid;1,2-bis(2-methylphenyl)guanidine
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N-(4-bromo-2-methylphenyl)prop-2-enamide
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N-(4-bromo-2-methylphenyl)cyclohexanecarboxamide
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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-bromo-2-methylphenyl)guanidine?
The IUPAC name of 1,2-bis(4-bromo-2-methylphenyl)guanidine (CID 14125583) is 1,2-bis(4-bromo-2-methylphenyl)guanidine.
What is the SMILES notation for 1,2-bis(4-bromo-2-methylphenyl)guanidine?
The canonical SMILES for 1,2-bis(4-bromo-2-methylphenyl)guanidine is Cc1cc(Br)ccc1/N=C(\N)Nc1ccc(Br)cc1C.
What is the InChIKey of 1,2-bis(4-bromo-2-methylphenyl)guanidine?
The InChIKey is YSFOTGFAHZYTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Br2N3/c1-9-7-11(16)3-5-13(9)19-15(18)20-14-6-4-12(17)8-10(14)2/h3-8H,1-2H3,(H3,18,19,20).
What are the key properties of 1,2-bis(4-bromo-2-methylphenyl)guanidine?
1,2-bis(4-bromo-2-methylphenyl)guanidine has a molecular weight of 397.11 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-bromo-2-methylphenyl)guanidine is sourced from PubChem (CID 14125583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).