2-[(3-cyanophenyl)methyl]-1-hexylguanidine

C15H22N4 — CID 111052214

IUPAC2-[(3-cyanophenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1cccc(C#N)c1
InChIInChI=1S/C15H22N4/c1-2-3-4-5-9-18-15(17)19-12-14-8-6-7-13(10-14)11-16/h6-8,10H,2-5,9,12H2,1H3,(H3,17,18,19)
InChIKeyKUQMDLLJTWJPJG-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.54
Rot. Bonds7

About 2-[(3-cyanophenyl)methyl]-1-hexylguanidine

2-[(3-cyanophenyl)methyl]-1-hexylguanidine (PubChem CID 111052214) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-hexylguanidine.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-hexylguanidine
PubChem CID111052214
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name2-[(3-cyanophenyl)methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1cccc(C#N)c1
InChIInChI=1S/C15H22N4/c1-2-3-4-5-9-18-15(17)19-12-14-8-6-7-13(10-14)11-16/h6-8,10H,2-5,9,12H2,1H3,(H3,17,18,19)
InChIKeyKUQMDLLJTWJPJG-UHFFFAOYSA-N
XLogP2.54
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine
CID 111821587
2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110911955
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
1-hexyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111815931
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
CID 111817114
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
1-hexyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111052907

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-hexylguanidine?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-hexylguanidine (CID 111052214) is 2-[(3-cyanophenyl)methyl]-1-hexylguanidine.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-hexylguanidine?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-hexylguanidine is CCCCCCN/C(N)=N/Cc1cccc(C#N)c1.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-hexylguanidine?
The InChIKey is KUQMDLLJTWJPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-2-3-4-5-9-18-15(17)19-12-14-8-6-7-13(10-14)11-16/h6-8,10H,2-5,9,12H2,1H3,(H3,17,18,19).
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-hexylguanidine?
2-[(3-cyanophenyl)methyl]-1-hexylguanidine has a molecular weight of 258.37 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)methyl]-1-hexylguanidine is sourced from PubChem (CID 111052214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).