2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride

C11H17ClIN3 — CID 14771743

IUPAC2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride
SMILESCC(C)(C)/N=C(\N)Nc1ccccc1I.Cl
InChIInChI=1S/C11H16IN3.ClH/c1-11(2,3)15-10(13)14-9-7-5-4-6-8(9)12;/h4-7H,1-3H3,(H3,13,14,15);1H
InChIKeyJTSYIWBGSVMIHB-UHFFFAOYSA-N
MW353.64 g/mol
LogP3.24
Rot. Bonds1

About 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride

2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride (PubChem CID 14771743) has the molecular formula C11H17ClIN3 and a molecular weight of 353.64 g/mol. Its IUPAC name is 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride.

Molecular Properties

Compound Name2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride
PubChem CID14771743
Molecular FormulaC11H17ClIN3
Molecular Weight353.64 g/mol
Exact Mass353.02
IUPAC Name2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride
SMILESCC(C)(C)/N=C(\N)Nc1ccccc1I.Cl
InChIInChI=1S/C11H16IN3.ClH/c1-11(2,3)15-10(13)14-9-7-5-4-6-8(9)12;/h4-7H,1-3H3,(H3,13,14,15);1H
InChIKeyJTSYIWBGSVMIHB-UHFFFAOYSA-N
XLogP3.24
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.64
LogP ≤ 53.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride?
The IUPAC name of 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride (CID 14771743) is 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride.
What is the SMILES notation for 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride?
The canonical SMILES for 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride is CC(C)(C)/N=C(\N)Nc1ccccc1I.Cl.
What is the InChIKey of 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride?
The InChIKey is JTSYIWBGSVMIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN3.ClH/c1-11(2,3)15-10(13)14-9-7-5-4-6-8(9)12;/h4-7H,1-3H3,(H3,13,14,15);1H.
What are the key properties of 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride?
2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride has a molecular weight of 353.64 g/mol, XLogP of 3.24, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-(2-iodophenyl)guanidine;hydrochloride is sourced from PubChem (CID 14771743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).