2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide

C13H19IN4 — CID 110911955

IUPAC2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1cccc(C#N)c1.I
InChIInChI=1S/C13H18N4.HI/c1-10(2)8-16-13(15)17-9-12-5-3-4-11(6-12)7-14;/h3-6,10H,8-9H2,1-2H3,(H3,15,16,17);1H
InChIKeyVCBRWPPZECAJSL-UHFFFAOYSA-N
MW358.23 g/mol
LogP2.24
Rot. Bonds4

About 2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide

2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 110911955) has the molecular formula C13H19IN4 and a molecular weight of 358.23 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID110911955
Molecular FormulaC13H19IN4
Molecular Weight358.23 g/mol
Exact Mass358.07
IUPAC Name2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1cccc(C#N)c1.I
InChIInChI=1S/C13H18N4.HI/c1-10(2)8-16-13(15)17-9-12-5-3-4-11(6-12)7-14;/h3-6,10H,8-9H2,1-2H3,(H3,15,16,17);1H
InChIKeyVCBRWPPZECAJSL-UHFFFAOYSA-N
XLogP2.24
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 52.24
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

2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110912118
2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111803275
2-[(3-cyanophenyl)methyl]-1-hexylguanidine
CID 111052214
2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111045598
N-[3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044869
1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111059378
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111051054
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111093283
2-[(3-cyanophenyl)methyl]-1,3-diethylguanidine
CID 110915223
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058531
N'-[(3-cyanophenyl)methyl]benzenecarboximidamide
CID 63175867

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (CID 110911955) is 2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1cccc(C#N)c1.I.
What is the InChIKey of 2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is VCBRWPPZECAJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4.HI/c1-10(2)8-16-13(15)17-9-12-5-3-4-11(6-12)7-14;/h3-6,10H,8-9H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 358.23 g/mol, XLogP of 2.24, 4 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-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110911955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).