1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine

C13H12ClIN4 — CID 107605071

IUPAC1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine
SMILESNN/C(=N\c1ccc(I)cc1Cl)Nc1ccccc1
InChIInChI=1S/C13H12ClIN4/c14-11-8-9(15)6-7-12(11)18-13(19-16)17-10-4-2-1-3-5-10/h1-8H,16H2,(H2,17,18,19)
InChIKeyVXISPIDXCQUVEC-UHFFFAOYSA-N
MW386.62 g/mol
LogP3.51
Rot. Bonds2

About 1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine

1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine (PubChem CID 107605071) has the molecular formula C13H12ClIN4 and a molecular weight of 386.62 g/mol. Its IUPAC name is 1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine
PubChem CID107605071
Molecular FormulaC13H12ClIN4
Molecular Weight386.62 g/mol
Exact Mass385.98
IUPAC Name1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine
SMILESNN/C(=N\c1ccc(I)cc1Cl)Nc1ccccc1
InChIInChI=1S/C13H12ClIN4/c14-11-8-9(15)6-7-12(11)18-13(19-16)17-10-4-2-1-3-5-10/h1-8H,16H2,(H2,17,18,19)
InChIKeyVXISPIDXCQUVEC-UHFFFAOYSA-N
XLogP3.51
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.62
LogP ≤ 53.51
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-2-(2-chloro-4-iodophenyl)-3-phenylguanidine?
The IUPAC name of 1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine (CID 107605071) is 1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine?
The canonical SMILES for 1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine is NN/C(=N\c1ccc(I)cc1Cl)Nc1ccccc1.
What is the InChIKey of 1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine?
The InChIKey is VXISPIDXCQUVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClIN4/c14-11-8-9(15)6-7-12(11)18-13(19-16)17-10-4-2-1-3-5-10/h1-8H,16H2,(H2,17,18,19).
What are the key properties of 1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine?
1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine has a molecular weight of 386.62 g/mol, XLogP of 3.51, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-chloro-4-iodophenyl)-3-phenylguanidine is sourced from PubChem (CID 107605071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).