1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine

C13H18IN3 — CID 122095889

IUPAC1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine
SMILESCc1cc(C/N=C(\N)NC2CCC2)ccc1I
InChIInChI=1S/C13H18IN3/c1-9-7-10(5-6-12(9)14)8-16-13(15)17-11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H3,15,16,17)
InChIKeyQKQKWJFIERKQJW-UHFFFAOYSA-N
MW343.21 g/mol
LogP2.56
Rot. Bonds3

About 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine

1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine (PubChem CID 122095889) has the molecular formula C13H18IN3 and a molecular weight of 343.21 g/mol. Its IUPAC name is 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine
PubChem CID122095889
Molecular FormulaC13H18IN3
Molecular Weight343.21 g/mol
Exact Mass343.05
IUPAC Name1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine
SMILESCc1cc(C/N=C(\N)NC2CCC2)ccc1I
InChIInChI=1S/C13H18IN3/c1-9-7-10(5-6-12(9)14)8-16-13(15)17-11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H3,15,16,17)
InChIKeyQKQKWJFIERKQJW-UHFFFAOYSA-N
XLogP2.56
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.21
LogP ≤ 52.56
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

1-cyclobutyl-2-[(3-methyl-4-sulfamoylphenyl)methyl]guanidine
CID 122095671
1-cyclohexyl-2-[(3,4-difluorophenyl)methyl]guanidine
CID 62369891
1-cyclopropyl-2-[(3-methylphenyl)methyl]guanidine
CID 62361764
1-cyclohexyl-2-(2,3-dihydro-1H-inden-5-ylmethyl)guanidine;hydroiodide
CID 111071207
2-[(4-chloro-2-iodophenyl)methyl]-1-cyclobutylguanidine
CID 122095651
2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine
CID 122096183
2-[(4-tert-butylphenyl)methyl]-1-cyclohexylguanidine;hydrochloride
CID 14853437
2-[(3-bromophenyl)methyl]-1-cyclopentylguanidine
CID 62367888
2-[(3-bromo-4-methoxyphenyl)methyl]-1-cyclohexylguanidine;hydroiodide
CID 111095617
1-cyclohexyl-2-[(4-ethoxy-3-fluorophenyl)methyl]guanidine
CID 111804422
1-cyclopentyl-2-[(5-methylfuran-2-yl)methyl]guanidine
CID 62525249
4-[[[amino-(cyclohexylamino)methylidene]amino]methyl]benzamide
CID 111030194

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine (CID 122095889) is 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine is Cc1cc(C/N=C(\N)NC2CCC2)ccc1I.
What is the InChIKey of 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine?
The InChIKey is QKQKWJFIERKQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3/c1-9-7-10(5-6-12(9)14)8-16-13(15)17-11-3-2-4-11/h5-7,11H,2-4,8H2,1H3,(H3,15,16,17).
What are the key properties of 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine?
1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine has a molecular weight of 343.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[(4-iodo-3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 122095889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).