1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine

C12H16BrIN4 — CID 114261798

IUPAC1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine
SMILESNN/C(=N\C1CCCC1)Nc1cc(I)ccc1Br
InChIInChI=1S/C12H16BrIN4/c13-10-6-5-8(14)7-11(10)17-12(18-15)16-9-3-1-2-4-9/h5-7,9H,1-4,15H2,(H2,16,17,18)
InChIKeyUPUJXMTXOKVNCT-UHFFFAOYSA-N
MW423.10 g/mol
LogP3.23
Rot. Bonds2

About 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine

1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine (PubChem CID 114261798) has the molecular formula C12H16BrIN4 and a molecular weight of 423.10 g/mol. Its IUPAC name is 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine.

Molecular Properties

Compound Name1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine
PubChem CID114261798
Molecular FormulaC12H16BrIN4
Molecular Weight423.10 g/mol
Exact Mass421.96
IUPAC Name1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine
SMILESNN/C(=N\C1CCCC1)Nc1cc(I)ccc1Br
InChIInChI=1S/C12H16BrIN4/c13-10-6-5-8(14)7-11(10)17-12(18-15)16-9-3-1-2-4-9/h5-7,9H,1-4,15H2,(H2,16,17,18)
InChIKeyUPUJXMTXOKVNCT-UHFFFAOYSA-N
XLogP3.23
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.10
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine?
The IUPAC name of 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine (CID 114261798) is 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine.
What is the SMILES notation for 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine?
The canonical SMILES for 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine is NN/C(=N\C1CCCC1)Nc1cc(I)ccc1Br.
What is the InChIKey of 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine?
The InChIKey is UPUJXMTXOKVNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrIN4/c13-10-6-5-8(14)7-11(10)17-12(18-15)16-9-3-1-2-4-9/h5-7,9H,1-4,15H2,(H2,16,17,18).
What are the key properties of 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine?
1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine has a molecular weight of 423.10 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-bromo-5-iodophenyl)-2-cyclopentylguanidine is sourced from PubChem (CID 114261798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).