2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine

C11H16N2 — CID 89169791

IUPAC2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine
SMILESC=c1c(CCN)c[nH]/c1=C/C=C\C
InChIInChI=1S/C11H16N2/c1-3-4-5-11-9(2)10(6-7-12)8-13-11/h3-5,8,13H,2,6-7,12H2,1H3/b4-3-,11-5+
InChIKeyAESHWYABQWGKLU-LDTZZKCISA-N
MW176.26 g/mol
LogP0.28
Rot. Bonds3

About 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine

2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine (PubChem CID 89169791) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine
PubChem CID89169791
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine
SMILESC=c1c(CCN)c[nH]/c1=C/C=C\C
InChIInChI=1S/C11H16N2/c1-3-4-5-11-9(2)10(6-7-12)8-13-11/h3-5,8,13H,2,6-7,12H2,1H3/b4-3-,11-5+
InChIKeyAESHWYABQWGKLU-LDTZZKCISA-N
XLogP0.28
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine?
The IUPAC name of 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine (CID 89169791) is 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine.
What is the SMILES notation for 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine?
The canonical SMILES for 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine is C=c1c(CCN)c[nH]/c1=C/C=C\C.
What is the InChIKey of 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine?
The InChIKey is AESHWYABQWGKLU-LDTZZKCISA-N. The full InChI is InChI=1S/C11H16N2/c1-3-4-5-11-9(2)10(6-7-12)8-13-11/h3-5,8,13H,2,6-7,12H2,1H3/b4-3-,11-5+.
What are the key properties of 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine?
2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine has a molecular weight of 176.26 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5E)-5-[(Z)-but-2-enylidene]-4-methylidene-1H-pyrrol-3-yl]ethanamine is sourced from PubChem (CID 89169791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).