2-amino-1-(4-cyanophenyl)-1-methylguanidine

C9H11N5 — CID 77054083

IUPAC2-amino-1-(4-cyanophenyl)-1-methylguanidine
SMILESCN(C(N)=NN)c1ccc(C#N)cc1
InChIInChI=1S/C9H11N5/c1-14(9(11)13-12)8-4-2-7(6-10)3-5-8/h2-5H,12H2,1H3,(H2,11,13)
InChIKeyYEIUAMRNLXXWIQ-UHFFFAOYSA-N
MW189.22 g/mol
LogP0.18
Rot. Bonds1

About 2-amino-1-(4-cyanophenyl)-1-methylguanidine

2-amino-1-(4-cyanophenyl)-1-methylguanidine (PubChem CID 77054083) has the molecular formula C9H11N5 and a molecular weight of 189.22 g/mol. Its IUPAC name is 2-amino-1-(4-cyanophenyl)-1-methylguanidine.

Molecular Properties

Compound Name2-amino-1-(4-cyanophenyl)-1-methylguanidine
PubChem CID77054083
Molecular FormulaC9H11N5
Molecular Weight189.22 g/mol
Exact Mass189.10
IUPAC Name2-amino-1-(4-cyanophenyl)-1-methylguanidine
SMILESCN(C(N)=NN)c1ccc(C#N)cc1
InChIInChI=1S/C9H11N5/c1-14(9(11)13-12)8-4-2-7(6-10)3-5-8/h2-5H,12H2,1H3,(H2,11,13)
InChIKeyYEIUAMRNLXXWIQ-UHFFFAOYSA-N
XLogP0.18
TPSA91.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-cyanophenyl)-1-methylguanidine?
The IUPAC name of 2-amino-1-(4-cyanophenyl)-1-methylguanidine (CID 77054083) is 2-amino-1-(4-cyanophenyl)-1-methylguanidine.
What is the SMILES notation for 2-amino-1-(4-cyanophenyl)-1-methylguanidine?
The canonical SMILES for 2-amino-1-(4-cyanophenyl)-1-methylguanidine is CN(C(N)=NN)c1ccc(C#N)cc1.
What is the InChIKey of 2-amino-1-(4-cyanophenyl)-1-methylguanidine?
The InChIKey is YEIUAMRNLXXWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5/c1-14(9(11)13-12)8-4-2-7(6-10)3-5-8/h2-5H,12H2,1H3,(H2,11,13).
What are the key properties of 2-amino-1-(4-cyanophenyl)-1-methylguanidine?
2-amino-1-(4-cyanophenyl)-1-methylguanidine has a molecular weight of 189.22 g/mol, XLogP of 0.18, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-cyanophenyl)-1-methylguanidine is sourced from PubChem (CID 77054083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).