2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide

C14H23FIN3 — CID 111038487

IUPAC2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)NCCC(C)C)ccc1F.I
InChIInChI=1S/C14H22FN3.HI/c1-10(2)6-7-17-14(16)18-9-12-4-5-13(15)11(3)8-12;/h4-5,8,10H,6-7,9H2,1-3H3,(H3,16,17,18);1H
InChIKeyWGHMNDZHTLBXDJ-UHFFFAOYSA-N
MW379.26 g/mol
LogP3.20
Rot. Bonds5

About 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111038487) has the molecular formula C14H23FIN3 and a molecular weight of 379.26 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111038487
Molecular FormulaC14H23FIN3
Molecular Weight379.26 g/mol
Exact Mass379.09
IUPAC Name2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCc1cc(C/N=C(\N)NCCC(C)C)ccc1F.I
InChIInChI=1S/C14H22FN3.HI/c1-10(2)6-7-17-14(16)18-9-12-4-5-13(15)11(3)8-12;/h4-5,8,10H,6-7,9H2,1-3H3,(H3,16,17,18);1H
InChIKeyWGHMNDZHTLBXDJ-UHFFFAOYSA-N
XLogP3.20
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 53.20
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-[(4-fluoro-3-methylphenyl)methyl]-1-(2-methylpropyl)guanidine
CID 111038501
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111805072
2-[(4-methoxy-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111095698
2-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111038496
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111805373
1-butyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111037700
2-[(2,4-dichlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111024821
2-[(4-fluoro-3-methylphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597972
1-(3-methylbutyl)-2-(pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111023317
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040919

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111038487) is 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is Cc1cc(C/N=C(\N)NCCC(C)C)ccc1F.I.
What is the InChIKey of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is WGHMNDZHTLBXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3.HI/c1-10(2)6-7-17-14(16)18-9-12-4-5-13(15)11(3)8-12;/h4-5,8,10H,6-7,9H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 379.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylphenyl)methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111038487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).