1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine

C12H14N4 — CID 101441474

IUPAC1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine
SMILESC=Cc1ccc(CN/C(=N/C)NC#N)cc1
InChIInChI=1S/C12H14N4/c1-3-10-4-6-11(7-5-10)8-15-12(14-2)16-9-13/h3-7H,1,8H2,2H3,(H2,14,15,16)
InChIKeyWQRCVYOMARPSIN-UHFFFAOYSA-N
MW214.27 g/mol
LogP1.48
Rot. Bonds3

About 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine

1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine (PubChem CID 101441474) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine
PubChem CID101441474
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine
SMILESC=Cc1ccc(CN/C(=N/C)NC#N)cc1
InChIInChI=1S/C12H14N4/c1-3-10-4-6-11(7-5-10)8-15-12(14-2)16-9-13/h3-7H,1,8H2,2H3,(H2,14,15,16)
InChIKeyWQRCVYOMARPSIN-UHFFFAOYSA-N
XLogP1.48
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 110981419
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1,3-dicyano-2-methylguanidine
CID 20806331
2-methyl-1-[(4-nitrophenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981678
N-[(4-ethenylphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 143022866
1-cyano-2-methyl-3-[[2-(pyridin-2-ylmethyl)phenyl]methyl]guanidine
CID 88754505
1-cyano-2-methyl-3-(2-methylbutyl)guanidine
CID 166778988
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
1-(2-chloro-6-prop-1-en-2-ylphenyl)-N-[(4-ethenylphenyl)methyl]ethenamine
CID 166763286
N,N'-bis[(4-ethenylphenyl)methyl]ethane-1,2-diamine;dihydrochloride
CID 173235754
N-methyl-4-[[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 110979602
1-[(3-cyanophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243394

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine (CID 101441474) is 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine is C=Cc1ccc(CN/C(=N/C)NC#N)cc1.
What is the InChIKey of 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine?
The InChIKey is WQRCVYOMARPSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-3-10-4-6-11(7-5-10)8-15-12(14-2)16-9-13/h3-7H,1,8H2,2H3,(H2,14,15,16).
What are the key properties of 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine?
1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine has a molecular weight of 214.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 101441474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).