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

C12H19FIN3 — CID 110912118

IUPAC2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1cccc(F)c1.I
InChIInChI=1S/C12H18FN3.HI/c1-9(2)7-15-12(14)16-8-10-4-3-5-11(13)6-10;/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16);1H
InChIKeyFDTLAZNQLRHNTR-UHFFFAOYSA-N
MW351.21 g/mol
LogP2.50
Rot. Bonds4

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

2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 110912118) has the molecular formula C12H19FIN3 and a molecular weight of 351.21 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID110912118
Molecular FormulaC12H19FIN3
Molecular Weight351.21 g/mol
Exact Mass351.06
IUPAC Name2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1cccc(F)c1.I
InChIInChI=1S/C12H18FN3.HI/c1-9(2)7-15-12(14)16-8-10-4-3-5-11(13)6-10;/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16);1H
InChIKeyFDTLAZNQLRHNTR-UHFFFAOYSA-N
XLogP2.50
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 52.50
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-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110911955
2-[[3-(dimethylamino)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111045598
N-[3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111044869
2-[[3-(difluoromethoxy)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111093283
1-(2-methylpropyl)-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111059378
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
2-[[3-(diethylaminomethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111051054
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111804379
3-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]-N-butan-2-ylbenzamide;hydroiodide
CID 111058531
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111805056
1-(2-methylpropyl)-2-(pyridin-3-ylmethyl)guanidine
CID 62361961
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047882

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (CID 110912118) is 2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1cccc(F)c1.I.
What is the InChIKey of 2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is FDTLAZNQLRHNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3.HI/c1-9(2)7-15-12(14)16-8-10-4-3-5-11(13)6-10;/h3-6,9H,7-8H2,1-2H3,(H3,14,15,16);1H.
What are the key properties of 2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 351.21 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 110912118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).