2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

C16H19ClIN3 — CID 111022755

IUPAC2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(Cl)cc2)c1.I
InChIInChI=1S/C16H18ClN3.HI/c1-11-7-12(2)9-15(8-11)20-16(18)19-10-13-3-5-14(17)6-4-13;/h3-9H,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyFYZFXLOWWJPXTO-UHFFFAOYSA-N
MW415.71 g/mol
LogP4.50
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide

2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (PubChem CID 111022755) has the molecular formula C16H19ClIN3 and a molecular weight of 415.71 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
PubChem CID111022755
Molecular FormulaC16H19ClIN3
Molecular Weight415.71 g/mol
Exact Mass415.03
IUPAC Name2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/Cc2ccc(Cl)cc2)c1.I
InChIInChI=1S/C16H18ClN3.HI/c1-11-7-12(2)9-15(8-11)20-16(18)19-10-13-3-5-14(17)6-4-13;/h3-9H,10H2,1-2H3,(H3,18,19,20);1H
InChIKeyFYZFXLOWWJPXTO-UHFFFAOYSA-N
XLogP4.50
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.71
LogP ≤ 54.50
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

1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111024765
1-(3,5-dimethylphenyl)-2-[(4-methylsulfinylphenyl)methyl]guanidine;hydroiodide
CID 111859728
1-(3,5-dimethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 75424535
1-(3,5-dimethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035308
1-(3,5-dimethylphenyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047229
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111810517
4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111048475
1-(3,5-dimethylphenyl)-2-[(4-methoxy-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111095707
2-(2,3-dihydro-1H-inden-5-ylmethyl)-1-(3,5-dimethylphenyl)guanidine
CID 111071214
2-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)guanidine
CID 111024200
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide (CID 111022755) is 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/Cc2ccc(Cl)cc2)c1.I.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
The InChIKey is FYZFXLOWWJPXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3.HI/c1-11-7-12(2)9-15(8-11)20-16(18)19-10-13-3-5-14(17)6-4-13;/h3-9H,10H2,1-2H3,(H3,18,19,20);1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide?
2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide has a molecular weight of 415.71 g/mol, XLogP of 4.50, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111022755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).