1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine

C13H16Cl2N4 — CID 11197309

IUPAC1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N4/c1-9(2)3-4-17-13(18-8-16)19-12-6-10(14)5-11(15)7-12/h5-7,9H,3-4H2,1-2H3,(H2,17,18,19)
InChIKeyGFLVOWLEWGUHGV-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.88
Rot. Bonds4

About 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine

1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine (PubChem CID 11197309) has the molecular formula C13H16Cl2N4 and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine.

Molecular Properties

Compound Name1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine
PubChem CID11197309
Molecular FormulaC13H16Cl2N4
Molecular Weight299.21 g/mol
Exact Mass298.08
IUPAC Name1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine
SMILESCC(C)CC/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C13H16Cl2N4/c1-9(2)3-4-17-13(18-8-16)19-12-6-10(14)5-11(15)7-12/h5-7,9H,3-4H2,1-2H3,(H2,17,18,19)
InChIKeyGFLVOWLEWGUHGV-UHFFFAOYSA-N
XLogP3.88
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.88
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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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine?
The IUPAC name of 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine (CID 11197309) is 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine.
What is the SMILES notation for 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine?
The canonical SMILES for 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine is CC(C)CC/N=C(\NC#N)Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine?
The InChIKey is GFLVOWLEWGUHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4/c1-9(2)3-4-17-13(18-8-16)19-12-6-10(14)5-11(15)7-12/h5-7,9H,3-4H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine?
1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine has a molecular weight of 299.21 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3,5-dichlorophenyl)-2-(3-methylbutyl)guanidine is sourced from PubChem (CID 11197309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).