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

C14H20BrNO — CID 123249979

IUPAC4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine
SMILESCCC1=C(Br)C=C(CN2CCOCC2)C=CC1
InChIInChI=1S/C14H20BrNO/c1-2-13-5-3-4-12(10-14(13)15)11-16-6-8-17-9-7-16/h3-4,10H,2,5-9,11H2,1H3
InChIKeyVKBLUSXNKUADMN-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.26
Rot. Bonds3

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

4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine (PubChem CID 123249979) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine.

Molecular Properties

Compound Name4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine
PubChem CID123249979
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine
SMILESCCC1=C(Br)C=C(CN2CCOCC2)C=CC1
InChIInChI=1S/C14H20BrNO/c1-2-13-5-3-4-12(10-14(13)15)11-16-6-8-17-9-7-16/h3-4,10H,2,5-9,11H2,1H3
InChIKeyVKBLUSXNKUADMN-UHFFFAOYSA-N
XLogP3.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine?
The IUPAC name of 4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine (CID 123249979) is 4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine.
What is the SMILES notation for 4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine?
The canonical SMILES for 4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine is CCC1=C(Br)C=C(CN2CCOCC2)C=CC1.
What is the InChIKey of 4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine?
The InChIKey is VKBLUSXNKUADMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-2-13-5-3-4-12(10-14(13)15)11-16-6-8-17-9-7-16/h3-4,10H,2,5-9,11H2,1H3.
What are the key properties of 4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine?
4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine has a molecular weight of 298.22 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-ethylcyclohepta-1,3,6-trien-1-yl)methyl]morpholine is sourced from PubChem (CID 123249979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).