1-benzyl-1-cyano-2,3-dimethylguanidine

C11H14N4 — CID 138679330

IUPAC1-benzyl-1-cyano-2,3-dimethylguanidine
SMILESC/N=C(\NC)N(C#N)Cc1ccccc1
InChIInChI=1S/C11H14N4/c1-13-11(14-2)15(9-12)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyPWSCNJYNOICIAS-UHFFFAOYSA-N
MW202.26 g/mol
LogP1.17
Rot. Bonds2

About 1-benzyl-1-cyano-2,3-dimethylguanidine

1-benzyl-1-cyano-2,3-dimethylguanidine (PubChem CID 138679330) has the molecular formula C11H14N4 and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-benzyl-1-cyano-2,3-dimethylguanidine.

Molecular Properties

Compound Name1-benzyl-1-cyano-2,3-dimethylguanidine
PubChem CID138679330
Molecular FormulaC11H14N4
Molecular Weight202.26 g/mol
Exact Mass202.12
IUPAC Name1-benzyl-1-cyano-2,3-dimethylguanidine
SMILESC/N=C(\NC)N(C#N)Cc1ccccc1
InChIInChI=1S/C11H14N4/c1-13-11(14-2)15(9-12)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14)
InChIKeyPWSCNJYNOICIAS-UHFFFAOYSA-N
XLogP1.17
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.17
H-Bond Donors ≤ 51
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-benzyl-1-ethyl-2,3-dimethylguanidine
CID 130785557
benzyl(cyano)cyanamide
CID 151460477
1-[(4-fluorophenyl)methyl]-1,2,3-trimethylguanidine;hydroiodide
CID 111306530
1-benzyl-1,2-dimethyl-3-pentylguanidine
CID 110951158
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1,2,3-trimethyl-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111299561
2-[benzyl(2-hydroxyethyl)amino]butanenitrile
CID 62115822
3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine
CID 110950812
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
N,N-dimethyl-1-phenylmethanamine;ethane;N-methylmethanamine
CID 91426963
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-cyano-2,3-dimethylguanidine?
The IUPAC name of 1-benzyl-1-cyano-2,3-dimethylguanidine (CID 138679330) is 1-benzyl-1-cyano-2,3-dimethylguanidine.
What is the SMILES notation for 1-benzyl-1-cyano-2,3-dimethylguanidine?
The canonical SMILES for 1-benzyl-1-cyano-2,3-dimethylguanidine is C/N=C(\NC)N(C#N)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1-cyano-2,3-dimethylguanidine?
The InChIKey is PWSCNJYNOICIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4/c1-13-11(14-2)15(9-12)8-10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,13,14).
What are the key properties of 1-benzyl-1-cyano-2,3-dimethylguanidine?
1-benzyl-1-cyano-2,3-dimethylguanidine has a molecular weight of 202.26 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-cyano-2,3-dimethylguanidine is sourced from PubChem (CID 138679330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).