3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline

C17H21N — CID 143239872

IUPAC3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline
SMILESCCC1=C/CC(c2cccc(NC)c2)=CC/C=C\1
InChIInChI=1S/C17H21N/c1-3-14-7-4-5-8-15(12-11-14)16-9-6-10-17(13-16)18-2/h4,6-11,13,18H,3,5,12H2,1-2H3/b7-4-,14-11-,15-8?
InChIKeyNJHJZRONHGOVAQ-XHKBTCCISA-N
MW239.36 g/mol
LogP4.80
Rot. Bonds3

About 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline

3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline (PubChem CID 143239872) has the molecular formula C17H21N and a molecular weight of 239.36 g/mol. Its IUPAC name is 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline.

Molecular Properties

Compound Name3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline
PubChem CID143239872
Molecular FormulaC17H21N
Molecular Weight239.36 g/mol
Exact Mass239.17
IUPAC Name3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline
SMILESCCC1=C/CC(c2cccc(NC)c2)=CC/C=C\1
InChIInChI=1S/C17H21N/c1-3-14-7-4-5-8-15(12-11-14)16-9-6-10-17(13-16)18-2/h4,6-11,13,18H,3,5,12H2,1-2H3/b7-4-,14-11-,15-8?
InChIKeyNJHJZRONHGOVAQ-XHKBTCCISA-N
XLogP4.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline?
The IUPAC name of 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline (CID 143239872) is 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline.
What is the SMILES notation for 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline?
The canonical SMILES for 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline is CCC1=C/CC(c2cccc(NC)c2)=CC/C=C\1.
What is the InChIKey of 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline?
The InChIKey is NJHJZRONHGOVAQ-XHKBTCCISA-N. The full InChI is InChI=1S/C17H21N/c1-3-14-7-4-5-8-15(12-11-14)16-9-6-10-17(13-16)18-2/h4,6-11,13,18H,3,5,12H2,1-2H3/b7-4-,14-11-,15-8?.
What are the key properties of 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline?
3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline has a molecular weight of 239.36 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z,6Z)-6-ethylcycloocta-1,4,6-trien-1-yl]-N-methylaniline is sourced from PubChem (CID 143239872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).