4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine

C17H23N — CID 174090984

IUPAC4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine
SMILESCC1=CC(CC2=CCCC/C=C/C=C2)CCN=C1
InChIInChI=1S/C17H23N/c1-15-12-17(10-11-18-14-15)13-16-8-6-4-2-3-5-7-9-16/h2,4,6,8-9,12,14,17H,3,5,7,10-11,13H2,1H3/b4-2+,8-6?,16-9?
InChIKeyQTEVZBGZXKZFSV-USQAIPMLSA-N
MW241.38 g/mol
LogP4.64
Rot. Bonds2

About 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine

4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine (PubChem CID 174090984) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine
PubChem CID174090984
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC Name4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine
SMILESCC1=CC(CC2=CCCC/C=C/C=C2)CCN=C1
InChIInChI=1S/C17H23N/c1-15-12-17(10-11-18-14-15)13-16-8-6-4-2-3-5-7-9-16/h2,4,6,8-9,12,14,17H,3,5,7,10-11,13H2,1H3/b4-2+,8-6?,16-9?
InChIKeyQTEVZBGZXKZFSV-USQAIPMLSA-N
XLogP4.64
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.38
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine?
The IUPAC name of 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine (CID 174090984) is 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine.
What is the SMILES notation for 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine?
The canonical SMILES for 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine is CC1=CC(CC2=CCCC/C=C/C=C2)CCN=C1.
What is the InChIKey of 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine?
The InChIKey is QTEVZBGZXKZFSV-USQAIPMLSA-N. The full InChI is InChI=1S/C17H23N/c1-15-12-17(10-11-18-14-15)13-16-8-6-4-2-3-5-7-9-16/h2,4,6,8-9,12,14,17H,3,5,7,10-11,13H2,1H3/b4-2+,8-6?,16-9?.
What are the key properties of 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine?
4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine has a molecular weight of 241.38 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 174090984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).