4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane

C16H27NO — CID 143605566

IUPAC4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane
SMILESCC.CC1=CC(CN2CCOCC2)=CCC(C)=C1
InChIInChI=1S/C14H21NO.C2H6/c1-12-3-4-14(10-13(2)9-12)11-15-5-7-16-8-6-15;1-2/h4,9-10H,3,5-8,11H2,1-2H3;1-2H3
InChIKeyNJXAMAUIRQQGPR-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.57
Rot. Bonds2

About 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane

4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane (PubChem CID 143605566) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane.

Molecular Properties

Compound Name4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane
PubChem CID143605566
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane
SMILESCC.CC1=CC(CN2CCOCC2)=CCC(C)=C1
InChIInChI=1S/C14H21NO.C2H6/c1-12-3-4-14(10-13(2)9-12)11-15-5-7-16-8-6-15;1-2/h4,9-10H,3,5-8,11H2,1-2H3;1-2H3
InChIKeyNJXAMAUIRQQGPR-UHFFFAOYSA-N
XLogP3.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane?
The IUPAC name of 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane (CID 143605566) is 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane.
What is the SMILES notation for 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane?
The canonical SMILES for 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane is CC.CC1=CC(CN2CCOCC2)=CCC(C)=C1.
What is the InChIKey of 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane?
The InChIKey is NJXAMAUIRQQGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO.C2H6/c1-12-3-4-14(10-13(2)9-12)11-15-5-7-16-8-6-15;1-2/h4,9-10H,3,5-8,11H2,1-2H3;1-2H3.
What are the key properties of 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane?
4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane has a molecular weight of 249.40 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]morpholine;ethane is sourced from PubChem (CID 143605566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).