4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine

C15H18N2O2 — CID 117399521

IUPAC4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
SMILESO=C=NC1(c2cccc(N3CCOCC3)c2)CCC1
InChIInChI=1S/C15H18N2O2/c18-12-16-15(5-2-6-15)13-3-1-4-14(11-13)17-7-9-19-10-8-17/h1,3-4,11H,2,5-10H2
InChIKeyKFEHAVIVCLWTLC-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.24
Rot. Bonds3

About 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine

4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine (PubChem CID 117399521) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine.

Molecular Properties

Compound Name4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
PubChem CID117399521
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine
SMILESO=C=NC1(c2cccc(N3CCOCC3)c2)CCC1
InChIInChI=1S/C15H18N2O2/c18-12-16-15(5-2-6-15)13-3-1-4-14(11-13)17-7-9-19-10-8-17/h1,3-4,11H,2,5-10H2
InChIKeyKFEHAVIVCLWTLC-UHFFFAOYSA-N
XLogP2.24
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.24
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

1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
2-(1-isocyanatocyclobutyl)-4-morpholin-4-ylphenol
CID 117438432
4-(3-chlorophenyl)-4-isocyanatooxane
CID 82083957
1-(1-isocyanatocyclobutyl)-3-phenylbenzene
CID 117376590
3-[3-(1-isocyanatocyclopentyl)phenyl]oxetane
CID 117360091
1-(1-isocyanatocyclobutyl)-3-methylsulfanylbenzene
CID 117312875
1-[3-(1-isocyanatocyclopentyl)phenyl]cyclopropan-1-ol
CID 117112621
[3-(1-isocyanatocyclobutyl)phenyl]cycloheptane
CID 117426969
1-(2-fluoroethyl)-3-(1-isocyanatocyclobutyl)benzene
CID 117312330
2-(1-isocyanatocyclobutyl)-4-pyrrolidin-1-ylphenol
CID 117399515
1-(1-isocyanatocyclobutyl)-3-(2-methoxypropyl)benzene
CID 117113006
4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine
CID 117472704

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine?
The IUPAC name of 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine (CID 117399521) is 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine.
What is the SMILES notation for 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine?
The canonical SMILES for 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine is O=C=NC1(c2cccc(N3CCOCC3)c2)CCC1.
What is the InChIKey of 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine?
The InChIKey is KFEHAVIVCLWTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c18-12-16-15(5-2-6-15)13-3-1-4-14(11-13)17-7-9-19-10-8-17/h1,3-4,11H,2,5-10H2.
What are the key properties of 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine?
4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine has a molecular weight of 258.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-isocyanatocyclobutyl)phenyl]morpholine is sourced from PubChem (CID 117399521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).