4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine

C13H19NO — CID 137427678

IUPAC4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine
SMILESCC1=CCC=CC(CN2CCOCC2)=C1
InChIInChI=1S/C13H19NO/c1-12-4-2-3-5-13(10-12)11-14-6-8-15-9-7-14/h3-5,10H,2,6-9,11H2,1H3
InChIKeyVBWIWVMCCUCRJP-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.15
Rot. Bonds2

About 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine

4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine (PubChem CID 137427678) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine
PubChem CID137427678
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine
SMILESCC1=CCC=CC(CN2CCOCC2)=C1
InChIInChI=1S/C13H19NO/c1-12-4-2-3-5-13(10-12)11-14-6-8-15-9-7-14/h3-5,10H,2,6-9,11H2,1H3
InChIKeyVBWIWVMCCUCRJP-UHFFFAOYSA-N
XLogP2.15
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine?
The IUPAC name of 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine (CID 137427678) is 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine.
What is the SMILES notation for 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine?
The canonical SMILES for 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine is CC1=CCC=CC(CN2CCOCC2)=C1.
What is the InChIKey of 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine?
The InChIKey is VBWIWVMCCUCRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-12-4-2-3-5-13(10-12)11-14-6-8-15-9-7-14/h3-5,10H,2,6-9,11H2,1H3.
What are the key properties of 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine?
4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine has a molecular weight of 205.30 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine is sourced from PubChem (CID 137427678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).