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

C20H25Br2N3 — CID 71667123

IUPAC2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2cc(CN=C(N)N)cc(CC(Br)Br)c2)cc1
InChIInChI=1S/C20H25Br2N3/c1-20(2,3)17-6-4-15(5-7-17)16-9-13(11-18(21)22)8-14(10-16)12-25-19(23)24/h4-10,18H,11-12H2,1-3H3,(H4,23,24,25)
InChIKeyDNEJGDBDLSTQDK-UHFFFAOYSA-N
MW467.25 g/mol
LogP5.08
Rot. Bonds5

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

2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine (PubChem CID 71667123) has the molecular formula C20H25Br2N3 and a molecular weight of 467.25 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine
PubChem CID71667123
Molecular FormulaC20H25Br2N3
Molecular Weight467.25 g/mol
Exact Mass465.04
IUPAC Name2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine
SMILESCC(C)(C)c1ccc(-c2cc(CN=C(N)N)cc(CC(Br)Br)c2)cc1
InChIInChI=1S/C20H25Br2N3/c1-20(2,3)17-6-4-15(5-7-17)16-9-13(11-18(21)22)8-14(10-16)12-25-19(23)24/h4-10,18H,11-12H2,1-3H3,(H4,23,24,25)
InChIKeyDNEJGDBDLSTQDK-UHFFFAOYSA-N
XLogP5.08
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.25
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine (CID 71667123) is 2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine is CC(C)(C)c1ccc(-c2cc(CN=C(N)N)cc(CC(Br)Br)c2)cc1.
What is the InChIKey of 2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine?
The InChIKey is DNEJGDBDLSTQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Br2N3/c1-20(2,3)17-6-4-15(5-7-17)16-9-13(11-18(21)22)8-14(10-16)12-25-19(23)24/h4-10,18H,11-12H2,1-3H3,(H4,23,24,25).
What are the key properties of 2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine?
2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine has a molecular weight of 467.25 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-tert-butylphenyl)-5-(2,2-dibromoethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 71667123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).