1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide

C13H22IN3 — CID 111937740

IUPAC1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
SMILESCCN/C(=N\C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C13H21N3.HI/c1-5-15-13(14-4)16-9-12-7-6-10(2)8-11(12)3;/h6-8H,5,9H2,1-4H3,(H2,14,15,16);1H
InChIKeyPGBRLAILTAAOBL-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.61
Rot. Bonds3

About 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide

1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide (PubChem CID 111937740) has the molecular formula C13H22IN3 and a molecular weight of 347.24 g/mol. Its IUPAC name is 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
PubChem CID111937740
Molecular FormulaC13H22IN3
Molecular Weight347.24 g/mol
Exact Mass347.09
IUPAC Name1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
SMILESCCN/C(=N\C)NCc1ccc(C)cc1C.I
InChIInChI=1S/C13H21N3.HI/c1-5-15-13(14-4)16-9-12-7-6-10(2)8-11(12)3;/h6-8H,5,9H2,1-4H3,(H2,14,15,16);1H
InChIKeyPGBRLAILTAAOBL-UHFFFAOYSA-N
XLogP2.61
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.61
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-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344412
1-[(2,4-dimethylphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111937556
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344413
1-[(2,5-dimethylfuran-3-yl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111580573
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
N-tert-butyl-2-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383607
1-[(2,4-dimethylphenyl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111535509
1-cyclohexyl-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110957079
1-[(2,4-dimethylphenyl)methyl]-3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111938200
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111246642
N-butan-2-yl-3-[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111937618
1-[(2,4-dimethylphenyl)methyl]-3-(isoquinolin-1-ylmethyl)-2-methylguanidine;hydroiodide
CID 111937862

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide (CID 111937740) is 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide is CCN/C(=N\C)NCc1ccc(C)cc1C.I.
What is the InChIKey of 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide?
The InChIKey is PGBRLAILTAAOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.HI/c1-5-15-13(14-4)16-9-12-7-6-10(2)8-11(12)3;/h6-8H,5,9H2,1-4H3,(H2,14,15,16);1H.
What are the key properties of 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide?
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide has a molecular weight of 347.24 g/mol, XLogP of 2.61, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111937740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).