2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine

C13H20BrN3 — CID 111808738

IUPAC2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine
SMILESCc1cc(Br)ccc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C13H20BrN3/c1-9-7-11(14)6-5-10(9)8-16-12(15)17-13(2,3)4/h5-7H,8H2,1-4H3,(H3,15,16,17)
InChIKeyJIWJPISNKMMOHO-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.96
Rot. Bonds2

About 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine

2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine (PubChem CID 111808738) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine.

Molecular Properties

Compound Name2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine
PubChem CID111808738
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine
SMILESCc1cc(Br)ccc1C/N=C(\N)NC(C)(C)C
InChIInChI=1S/C13H20BrN3/c1-9-7-11(14)6-5-10(9)8-16-12(15)17-13(2,3)4/h5-7H,8H2,1-4H3,(H3,15,16,17)
InChIKeyJIWJPISNKMMOHO-UHFFFAOYSA-N
XLogP2.96
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.96
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-[(5-bromo-2-fluorophenyl)methyl]-1-tert-butylguanidine
CID 55064147
2-[(5-bromo-2-methoxyphenyl)methyl]-1-tert-butylguanidine
CID 111092778
2-[(4-bromo-2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111808721
2-[(4-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
CID 63362854
1-tert-butyl-2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]guanidine
CID 120602808
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-tert-butyl-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 78931955
1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111044974
ethyl 4-[[N'-[(4-bromo-2-methylphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111808698
2-[(5-bromothiophen-2-yl)methyl]-1-tert-butylguanidine;hydroiodide
CID 110912219
2-[(3-bromothiophen-2-yl)methyl]-1-tert-butylguanidine
CID 78931918
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine?
The IUPAC name of 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine (CID 111808738) is 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine.
What is the SMILES notation for 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine?
The canonical SMILES for 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine is Cc1cc(Br)ccc1C/N=C(\N)NC(C)(C)C.
What is the InChIKey of 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine?
The InChIKey is JIWJPISNKMMOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-9-7-11(14)6-5-10(9)8-16-12(15)17-13(2,3)4/h5-7H,8H2,1-4H3,(H3,15,16,17).
What are the key properties of 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine?
2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine has a molecular weight of 298.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-methylphenyl)methyl]-1-tert-butylguanidine is sourced from PubChem (CID 111808738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).