cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine

C16H28BN3 — CID 168894273

IUPACcyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine
SMILESC1CCCCC1.[H]/N=C/n1ccc(B(C)CCC)c/c1=N\[H]
InChIInChI=1S/C10H16BN3.C6H12/c1-3-5-11(2)9-4-6-14(8-12)10(13)7-9;1-2-4-6-5-3-1/h4,6-8,12-13H,3,5H2,1-2H3;1-6H2/b12-8+,13-10+;
InChIKeyVAOIXGYJMXUEPI-KALBUYLPSA-N
MW273.23 g/mol
LogP3.50
Rot. Bonds4

About cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine

cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine (PubChem CID 168894273) has the molecular formula C16H28BN3 and a molecular weight of 273.23 g/mol. Its IUPAC name is cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine.

Molecular Properties

Compound Namecyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine
PubChem CID168894273
Molecular FormulaC16H28BN3
Molecular Weight273.23 g/mol
Exact Mass273.24
IUPAC Namecyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine
SMILESC1CCCCC1.[H]/N=C/n1ccc(B(C)CCC)c/c1=N\[H]
InChIInChI=1S/C10H16BN3.C6H12/c1-3-5-11(2)9-4-6-14(8-12)10(13)7-9;1-2-4-6-5-3-1/h4,6-8,12-13H,3,5H2,1-2H3;1-6H2/b12-8+,13-10+;
InChIKeyVAOIXGYJMXUEPI-KALBUYLPSA-N
XLogP3.50
TPSA52.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.23
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethane;1-methanimidoylpyridin-2-imine
CID 144475847
Cyclohexane;1-methanimidoylpyridin-2-imine
CID 168893924
Cyclohexane;4-ethenyl-1-methanimidoylpyridin-2-imine
CID 168894267
1-Methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine
CID 168894274

Frequently Asked Questions

What is the IUPAC name of cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine?
The IUPAC name of cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine (CID 168894273) is cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine.
What is the SMILES notation for cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine?
The canonical SMILES for cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine is C1CCCCC1.[H]/N=C/n1ccc(B(C)CCC)c/c1=N\[H].
What is the InChIKey of cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine?
The InChIKey is VAOIXGYJMXUEPI-KALBUYLPSA-N. The full InChI is InChI=1S/C10H16BN3.C6H12/c1-3-5-11(2)9-4-6-14(8-12)10(13)7-9;1-2-4-6-5-3-1/h4,6-8,12-13H,3,5H2,1-2H3;1-6H2/b12-8+,13-10+;.
What are the key properties of cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine?
cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine has a molecular weight of 273.23 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;1-methanimidoyl-4-[methyl(propyl)boranyl]pyridin-2-imine is sourced from PubChem (CID 168894273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).