1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine

C15H25N3 — CID 111800614

IUPAC1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
SMILESCCC(CC)C/N=C(\N)Nc1ccc(C)c(C)c1
InChIInChI=1S/C15H25N3/c1-5-13(6-2)10-17-15(16)18-14-8-7-11(3)12(4)9-14/h7-9,13H,5-6,10H2,1-4H3,(H3,16,17,18)
InChIKeyAZPJCXWVWMQWAQ-UHFFFAOYSA-N
MW247.39 g/mol
LogP3.47
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine

1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine (PubChem CID 111800614) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
PubChem CID111800614
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine
SMILESCCC(CC)C/N=C(\N)Nc1ccc(C)c(C)c1
InChIInChI=1S/C15H25N3/c1-5-13(6-2)10-17-15(16)18-14-8-7-11(3)12(4)9-14/h7-9,13H,5-6,10H2,1-4H3,(H3,16,17,18)
InChIKeyAZPJCXWVWMQWAQ-UHFFFAOYSA-N
XLogP3.47
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 53.47
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

2-(2,2-difluoroethyl)-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111757705
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111822828
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111073241
1-(3,4-dimethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058051
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111027998
N-[4-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086215
2-[4-(dimethylamino)-2-ethoxybutyl]-1-(3,4-dimethylphenyl)guanidine
CID 111975333
1-(3,4-dimethylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042515
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111056501
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111822256
1-(3,4-dimethylphenyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111025971
1-(3,4-dimethylphenyl)-2-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111074659

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine (CID 111800614) is 1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine is CCC(CC)C/N=C(\N)Nc1ccc(C)c(C)c1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine?
The InChIKey is AZPJCXWVWMQWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-5-13(6-2)10-17-15(16)18-14-8-7-11(3)12(4)9-14/h7-9,13H,5-6,10H2,1-4H3,(H3,16,17,18).
What are the key properties of 1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine?
1-(3,4-dimethylphenyl)-2-(2-ethylbutyl)guanidine has a molecular weight of 247.39 g/mol, XLogP of 3.47, 5 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-(2-ethylbutyl)guanidine is sourced from PubChem (CID 111800614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).