4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine

C17H22N2O2 — CID 117462035

IUPAC4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine
SMILESO=C=NC1(c2ccccc2CN2CCOCC2)CCCC1
InChIInChI=1S/C17H22N2O2/c20-14-18-17(7-3-4-8-17)16-6-2-1-5-15(16)13-19-9-11-21-12-10-19/h1-2,5-6H,3-4,7-13H2
InChIKeyYRPSQOLBYHEBLK-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.62
Rot. Bonds4

About 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine

4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine (PubChem CID 117462035) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine
PubChem CID117462035
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine
SMILESO=C=NC1(c2ccccc2CN2CCOCC2)CCCC1
InChIInChI=1S/C17H22N2O2/c20-14-18-17(7-3-4-8-17)16-6-2-1-5-15(16)13-19-9-11-21-12-10-19/h1-2,5-6H,3-4,7-13H2
InChIKeyYRPSQOLBYHEBLK-UHFFFAOYSA-N
XLogP2.62
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine
CID 117472704
2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol
CID 117438432
4-[2-(1-isocyanatocyclopropyl)phenyl]oxane
CID 117360119
1-[2-(1-isocyanatocyclopropyl)phenyl]-2-methylpropan-2-ol
CID 117112481
4-[[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]methyl]morpholine
CID 13041711
1-cyclopentyl-2-(1-isocyanatocyclopentyl)benzene
CID 117391765
ethane;4-[(2-methylphenyl)methyl]morpholine
CID 142083627
CID 131887032
CID 131887032
4-(1-isocyanatocyclobutyl)-1,2-benzoxazole
CID 117305314
1-[[2-fluoro-4-(1-isocyanatocyclobutyl)phenyl]methyl]piperidine
CID 117465961
trifluoro-[2-(morpholin-4-ylmethyl)phenyl]boranuide
CID 53488026
1-fluoro-2-(1-isocyanatocyclopropyl)benzene
CID 82074923

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine (CID 117462035) is 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine is O=C=NC1(c2ccccc2CN2CCOCC2)CCCC1.
What is the InChIKey of 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine?
The InChIKey is YRPSQOLBYHEBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c20-14-18-17(7-3-4-8-17)16-6-2-1-5-15(16)13-19-9-11-21-12-10-19/h1-2,5-6H,3-4,7-13H2.
What are the key properties of 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine?
4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine has a molecular weight of 286.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine is sourced from PubChem (CID 117462035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).