2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide

C12H15IN4 — CID 110911948

IUPAC2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide
SMILESI.N#Cc1ccc(C/N=C(\N)NC2CC2)cc1
InChIInChI=1S/C12H14N4.HI/c13-7-9-1-3-10(4-2-9)8-15-12(14)16-11-5-6-11;/h1-4,11H,5-6,8H2,(H3,14,15,16);1H
InChIKeyWGVMWYYJVJHKLE-UHFFFAOYSA-N
MW342.18 g/mol
LogP1.74
Rot. Bonds3

About 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide

2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide (PubChem CID 110911948) has the molecular formula C12H15IN4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide
PubChem CID110911948
Molecular FormulaC12H15IN4
Molecular Weight342.18 g/mol
Exact Mass342.03
IUPAC Name2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide
SMILESI.N#Cc1ccc(C/N=C(\N)NC2CC2)cc1
InChIInChI=1S/C12H14N4.HI/c13-7-9-1-3-10(4-2-9)8-15-12(14)16-11-5-6-11;/h1-4,11H,5-6,8H2,(H3,14,15,16);1H
InChIKeyWGVMWYYJVJHKLE-UHFFFAOYSA-N
XLogP1.74
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclopropyl-2-(pyridin-4-ylmethyl)guanidine
CID 62362184
1-cyclopropyl-2-[(4-methylsulfonylphenyl)methyl]guanidine
CID 62364011
2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111052316
2-[(4-cyanophenyl)methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110915996
4-[[[amino-(cyclopropylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 110914653
2-[(6-chloro-3-pyridinyl)methyl]-1-cyclopropylguanidine;hydroiodide
CID 110916460
1-cyclopropyl-2-(thiophen-3-ylmethyl)guanidine
CID 62407822
2-[(4-cyano-3-methoxyphenyl)methyl]-1-cyclobutylguanidine
CID 122096183
4-[[[amino-(cyclohexylamino)methylidene]amino]methyl]benzamide
CID 111030194
1-cyclopropyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 110915054
1-cyclopropyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110916114
2-[(3-chloro-4-fluorophenyl)methyl]-1-cyclopropylguanidine
CID 62532592

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide?
The IUPAC name of 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide (CID 110911948) is 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide is I.N#Cc1ccc(C/N=C(\N)NC2CC2)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide?
The InChIKey is WGVMWYYJVJHKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4.HI/c13-7-9-1-3-10(4-2-9)8-15-12(14)16-11-5-6-11;/h1-4,11H,5-6,8H2,(H3,14,15,16);1H.
What are the key properties of 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide?
2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide has a molecular weight of 342.18 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methyl]-1-cyclopropylguanidine;hydroiodide is sourced from PubChem (CID 110911948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).