1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine

C15H22N4 — CID 110977185

IUPAC1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCc1cccc(C#N)c1
InChIInChI=1S/C15H22N4/c1-12(2)7-8-18-15(17-3)19-11-14-6-4-5-13(9-14)10-16/h4-6,9,12H,7-8,11H2,1-3H3,(H2,17,18,19)
InChIKeyRPJGAYVDIIUFOH-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.27
Rot. Bonds5

About 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine

1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine (PubChem CID 110977185) has the molecular formula C15H22N4 and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
PubChem CID110977185
Molecular FormulaC15H22N4
Molecular Weight258.37 g/mol
Exact Mass258.18
IUPAC Name1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine
SMILESC/N=C(\NCCC(C)C)NCc1cccc(C#N)c1
InChIInChI=1S/C15H22N4/c1-12(2)7-8-18-15(17-3)19-11-14-6-4-5-13(9-14)10-16/h4-6,9,12H,7-8,11H2,1-3H3,(H2,17,18,19)
InChIKeyRPJGAYVDIIUFOH-UHFFFAOYSA-N
XLogP2.27
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyanophenyl)methyl]-2-methyl-3-(5-methylhexyl)guanidine;hydroiodide
CID 111580078
1-[(3-cyanophenyl)methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine
CID 111203124
1-[(3-cyanophenyl)methyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 110939386
1-[(3-cyanophenyl)methyl]-3-[3-[di(propan-2-yl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111691987
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000524
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472226
1-[(3-cyanophenyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111896348
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394
1-[(3-cyanophenyl)methyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111846458
1-[(3-cyanophenyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947962
2-[(3-cyanophenyl)methyl]-1-ethyl-3-(3-methylbutyl)guanidine
CID 110977187
1-[(3-cyanophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659647

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine (CID 110977185) is 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine is C/N=C(\NCCC(C)C)NCc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
The InChIKey is RPJGAYVDIIUFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4/c1-12(2)7-8-18-15(17-3)19-11-14-6-4-5-13(9-14)10-16/h4-6,9,12H,7-8,11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine?
1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine has a molecular weight of 258.37 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine is sourced from PubChem (CID 110977185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).