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

C16H20IN3O — CID 111045947

IUPAC1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(O)c2)cc1C.I
InChIInChI=1S/C16H19N3O.HI/c1-11-6-7-14(8-12(11)2)19-16(17)18-10-13-4-3-5-15(20)9-13;/h3-9,20H,10H2,1-2H3,(H3,17,18,19);1H
InChIKeyIMOAGJXFEVEWNI-UHFFFAOYSA-N
MW397.26 g/mol
LogP3.55
Rot. Bonds3

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

1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111045947) has the molecular formula C16H20IN3O and a molecular weight of 397.26 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111045947
Molecular FormulaC16H20IN3O
Molecular Weight397.26 g/mol
Exact Mass397.07
IUPAC Name1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/Cc2cccc(O)c2)cc1C.I
InChIInChI=1S/C16H19N3O.HI/c1-11-6-7-14(8-12(11)2)19-16(17)18-10-13-4-3-5-15(20)9-13;/h3-9,20H,10H2,1-2H3,(H3,17,18,19);1H
InChIKeyIMOAGJXFEVEWNI-UHFFFAOYSA-N
XLogP3.55
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.26
LogP ≤ 53.55
H-Bond Donors ≤ 53
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

1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]-N-methylbenzamide
CID 111058801
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
2-[3-[[[amino-(3,4-dimethylanilino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111801747
1-(3,4-dimethylphenyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111024356
1-(3,4-dimethylphenyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111045047
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038988
2-[(3-chlorophenyl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111024215
1-(3,4-dimethylphenyl)-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111076132
1-(3,4-dimethylphenyl)-2-[(2-methylpyrimidin-4-yl)methyl]guanidine;hydroiodide
CID 119119933

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide (CID 111045947) is 1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/Cc2cccc(O)c2)cc1C.I.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is IMOAGJXFEVEWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O.HI/c1-11-6-7-14(8-12(11)2)19-16(17)18-10-13-4-3-5-15(20)9-13;/h3-9,20H,10H2,1-2H3,(H3,17,18,19);1H.
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide?
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 397.26 g/mol, XLogP of 3.55, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111045947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).