1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine

C17H21N3 — CID 111025971

IUPAC1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCc1ccc(C/N=C(\N)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H21N3/c1-12-4-7-15(8-5-12)11-19-17(18)20-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H3,18,19,20)
InChIKeyVUHOQPLNSPIJCM-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.54
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine

1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine (PubChem CID 111025971) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
PubChem CID111025971
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
SMILESCc1ccc(C/N=C(\N)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C17H21N3/c1-12-4-7-15(8-5-12)11-19-17(18)20-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H3,18,19,20)
InChIKeyVUHOQPLNSPIJCM-UHFFFAOYSA-N
XLogP3.54
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.54
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'}

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Related Compounds

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-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035312
1-(3,4-dimethylphenyl)-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037871
1-(3,4-dimethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045947
1-(3,4-dimethylphenyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111038988
1-(3,4-dimethylphenyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111063322
1-(3,4-dimethylphenyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111041577
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-(3,4-dimethylphenyl)guanidine
CID 111810452
1-(3,4-dimethylphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111809081
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methylphenyl)methyl]guanidine
CID 111026006
1-(3,4-dimethylphenyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111036508

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine (CID 111025971) is 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine is Cc1ccc(C/N=C(\N)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine?
The InChIKey is VUHOQPLNSPIJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-12-4-7-15(8-5-12)11-19-17(18)20-16-9-6-13(2)14(3)10-16/h4-10H,11H2,1-3H3,(H3,18,19,20).
What are the key properties of 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine?
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine has a molecular weight of 267.38 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111025971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).