N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane

C18H32N2O — CID 161048678

IUPACN-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane
SMILESC.C.C=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C16H24N2O.2CH4/c1-2-17-15-7-3-13(4-8-15)11-14-5-9-16(10-6-14)18-12-19;;/h13-16H,1,3-11H2;2*1H4
InChIKeyUBVLRNJIXRFXND-UHFFFAOYSA-N
MW292.47 g/mol
LogP4.96
Rot. Bonds4

About N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane

N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane (PubChem CID 161048678) has the molecular formula C18H32N2O and a molecular weight of 292.47 g/mol. Its IUPAC name is N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane.

Molecular Properties

Compound NameN-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane
PubChem CID161048678
Molecular FormulaC18H32N2O
Molecular Weight292.47 g/mol
Exact Mass292.25
IUPAC NameN-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane
SMILESC.C.C=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C16H24N2O.2CH4/c1-2-17-15-7-3-13(4-8-15)11-14-5-9-16(10-6-14)18-12-19;;/h13-16H,1,3-11H2;2*1H4
InChIKeyUBVLRNJIXRFXND-UHFFFAOYSA-N
XLogP4.96
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.47
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane?
The IUPAC name of N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane (CID 161048678) is N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane.
What is the SMILES notation for N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane?
The canonical SMILES for N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane is C.C.C=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane?
The InChIKey is UBVLRNJIXRFXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O.2CH4/c1-2-17-15-7-3-13(4-8-15)11-14-5-9-16(10-6-14)18-12-19;;/h13-16H,1,3-11H2;2*1H4.
What are the key properties of N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane?
N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane has a molecular weight of 292.47 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]ethenimine;methane is sourced from PubChem (CID 161048678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).