4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine

C16H25NO — CID 130223981

IUPAC4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine
SMILESCC(C)C1=C[C@H](C)C(CN2CCOCC2)=CC=C1
InChIInChI=1S/C16H25NO/c1-13(2)15-5-4-6-16(14(3)11-15)12-17-7-9-18-10-8-17/h4-6,11,13-14H,7-10,12H2,1-3H3/t14-/m0/s1
InChIKeyIJUNMWARDXLRKX-AWEZNQCLSA-N
MW247.38 g/mol
LogP3.03
Rot. Bonds3

About 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine

4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine (PubChem CID 130223981) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine
PubChem CID130223981
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine
SMILESCC(C)C1=C[C@H](C)C(CN2CCOCC2)=CC=C1
InChIInChI=1S/C16H25NO/c1-13(2)15-5-4-6-16(14(3)11-15)12-17-7-9-18-10-8-17/h4-6,11,13-14H,7-10,12H2,1-3H3/t14-/m0/s1
InChIKeyIJUNMWARDXLRKX-AWEZNQCLSA-N
XLogP3.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine?
The IUPAC name of 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine (CID 130223981) is 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine.
What is the SMILES notation for 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine?
The canonical SMILES for 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine is CC(C)C1=C[C@H](C)C(CN2CCOCC2)=CC=C1.
What is the InChIKey of 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine?
The InChIKey is IJUNMWARDXLRKX-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H25NO/c1-13(2)15-5-4-6-16(14(3)11-15)12-17-7-9-18-10-8-17/h4-6,11,13-14H,7-10,12H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine?
4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine has a molecular weight of 247.38 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-7-methyl-5-propan-2-ylcyclohepta-1,3,5-trien-1-yl]methyl]morpholine is sourced from PubChem (CID 130223981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).