2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine

C12H15ClIN3 — CID 122095651

IUPAC2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine
SMILESN/C(=N\Cc1ccc(Cl)cc1I)NC1CCC1
InChIInChI=1S/C12H15ClIN3/c13-9-5-4-8(11(14)6-9)7-16-12(15)17-10-2-1-3-10/h4-6,10H,1-3,7H2,(H3,15,16,17)
InChIKeyZKKZFXGWIHNUQF-UHFFFAOYSA-N
MW363.63 g/mol
LogP2.90
Rot. Bonds3

About 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine

2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine (PubChem CID 122095651) has the molecular formula C12H15ClIN3 and a molecular weight of 363.63 g/mol. Its IUPAC name is 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine.

Molecular Properties

Compound Name2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine
PubChem CID122095651
Molecular FormulaC12H15ClIN3
Molecular Weight363.63 g/mol
Exact Mass363.00
IUPAC Name2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine
SMILESN/C(=N\Cc1ccc(Cl)cc1I)NC1CCC1
InChIInChI=1S/C12H15ClIN3/c13-9-5-4-8(11(14)6-9)7-16-12(15)17-10-2-1-3-10/h4-6,10H,1-3,7H2,(H3,15,16,17)
InChIKeyZKKZFXGWIHNUQF-UHFFFAOYSA-N
XLogP2.90
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 52.90
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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Related Compounds

2-[(4-chloro-2-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111806809
N'-[(4-chloro-2-iodophenyl)methyl]azetidine-1-carboximidamide
CID 122095649
1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine
CID 122095889
2-[(3-bromo-2-chlorophenyl)methyl]-1-cyclobutylguanidine
CID 122099046
2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-cyclopentylguanidine;hydroiodide
CID 120679689
2-[(2-chlorophenyl)methyl]-1-cyclopropylguanidine
CID 62364373
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
CID 62532592
2-[(4-bromo-2,6-difluorophenyl)methyl]-1-cyclobutylguanidine
CID 122095501
2-[(5-chloro-3-methyl-1-benzothiophen-2-yl)methyl]-1-cyclopropylguanidine
CID 122082640
2-[(6-chloro-3-pyridinyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111041906
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119147941

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine?
The IUPAC name of 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine (CID 122095651) is 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine.
What is the SMILES notation for 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine?
The canonical SMILES for 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine is N/C(=N\Cc1ccc(Cl)cc1I)NC1CCC1.
What is the InChIKey of 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine?
The InChIKey is ZKKZFXGWIHNUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClIN3/c13-9-5-4-8(11(14)6-9)7-16-12(15)17-10-2-1-3-10/h4-6,10H,1-3,7H2,(H3,15,16,17).
What are the key properties of 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine?
2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine has a molecular weight of 363.63 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine is sourced from PubChem (CID 122095651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).