2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine

C18H22BrN3 — CID 71666843

IUPAC2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2cc(Br)cc(CN=C(N)N)c2)cc1
InChIInChI=1S/C18H22BrN3/c1-18(2,3)15-6-4-13(5-7-15)14-8-12(9-16(19)10-14)11-22-17(20)21/h4-10H,11H2,1-3H3,(H4,20,21,22)
InChIKeyRUHVURHZUJTMDM-UHFFFAOYSA-N
MW360.30 g/mol
LogP4.19
Rot. Bonds3

About 2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine

2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine (PubChem CID 71666843) has the molecular formula C18H22BrN3 and a molecular weight of 360.30 g/mol. Its IUPAC name is 2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine
PubChem CID71666843
Molecular FormulaC18H22BrN3
Molecular Weight360.30 g/mol
Exact Mass359.10
IUPAC Name2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2cc(Br)cc(CN=C(N)N)c2)cc1
InChIInChI=1S/C18H22BrN3/c1-18(2,3)15-6-4-13(5-7-15)14-8-12(9-16(19)10-14)11-22-17(20)21/h4-10H,11H2,1-3H3,(H4,20,21,22)
InChIKeyRUHVURHZUJTMDM-UHFFFAOYSA-N
XLogP4.19
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.19
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-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine (CID 71666843) is 2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine is CC(C)(C)c1ccc(-c2cc(Br)cc(CN=C(N)N)c2)cc1.
What is the InChIKey of 2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine?
The InChIKey is RUHVURHZUJTMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrN3/c1-18(2,3)15-6-4-13(5-7-15)14-8-12(9-16(19)10-14)11-22-17(20)21/h4-10H,11H2,1-3H3,(H4,20,21,22).
What are the key properties of 2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine?
2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine has a molecular weight of 360.30 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-5-(4-tert-butylphenyl)phenyl]methyl]guanidine is sourced from PubChem (CID 71666843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).