4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine

C15H17ClN2O2 — CID 117472704

IUPAC4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine
SMILESO=C=NC1(c2ccc(CN3CCOCC3)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClN2O2/c16-14-9-13(15(3-4-15)17-11-19)2-1-12(14)10-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2
InChIKeyICRPVXFEIMDJDL-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.50
Rot. Bonds4

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

4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine (PubChem CID 117472704) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine
PubChem CID117472704
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine
SMILESO=C=NC1(c2ccc(CN3CCOCC3)c(Cl)c2)CC1
InChIInChI=1S/C15H17ClN2O2/c16-14-9-13(15(3-4-15)17-11-19)2-1-12(14)10-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2
InChIKeyICRPVXFEIMDJDL-UHFFFAOYSA-N
XLogP2.50
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.50
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-chloro-4-(morpholin-4-ylmethyl)phenyl]methyl]cyclopropan-1-amine
CID 117450919
4-[[2-(1-isocyanatocyclopentyl)phenyl]methyl]morpholine
CID 117462035
1-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]cyclopropan-1-amine
CID 117416322
4-[(2-chloro-4-propan-2-ylphenyl)methyl]morpholine;ethane
CID 143579646
2-amino-1-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]ethanone
CID 117425550
4-[(2-chloro-4-ethylsulfanylphenyl)methyl]morpholine
CID 91405859
methyl 3-chloro-4-(morpholin-4-ylmethyl)benzoate
CID 67335502
1-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]cyclopropan-1-ol
CID 117418914
4-[[2-chloro-4-(dimethylsulfamoylamino)phenyl]methyl]morpholine
CID 110664361
3-amino-3-[3-chloro-4-(morpholin-4-ylmethyl)phenyl]propanoic acid
CID 117481323
8-(4-chlorophenyl)-8-isocyanato-1,4-dioxaspiro[4.5]decane
CID 12595577
1-[(4-bromo-2-chlorophenyl)methyl]-4-ethylpiperazine
CID 91800436

Frequently Asked Questions

What is the IUPAC name of 4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine?
The IUPAC name of 4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine (CID 117472704) is 4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine.
What is the SMILES notation for 4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine?
The canonical SMILES for 4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine is O=C=NC1(c2ccc(CN3CCOCC3)c(Cl)c2)CC1.
What is the InChIKey of 4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine?
The InChIKey is ICRPVXFEIMDJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-14-9-13(15(3-4-15)17-11-19)2-1-12(14)10-18-5-7-20-8-6-18/h1-2,9H,3-8,10H2.
What are the key properties of 4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine?
4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine has a molecular weight of 292.77 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-chloro-4-(1-isocyanatocyclopropyl)phenyl]methyl]morpholine is sourced from PubChem (CID 117472704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).