N-[(1Z)-buta-1,3-dienyl]methanimine;ethane

C11H25N — CID 90844285

IUPACN-[(1Z)-buta-1,3-dienyl]methanimine;ethane
SMILESC=C/C=C\N=C.CC.CC.CC
InChIInChI=1S/C5H7N.3C2H6/c1-3-4-5-6-2;3*1-2/h3-5H,1-2H2;3*1-2H3/b5-4-;;;
InChIKeyWJLDTZDMRRKUMZ-OAWHIZORSA-N
MW171.33 g/mol
LogP4.47
Rot. Bonds2

About N-[(1Z)-buta-1,3-dienyl]methanimine;ethane

N-[(1Z)-buta-1,3-dienyl]methanimine;ethane (PubChem CID 90844285) has the molecular formula C11H25N and a molecular weight of 171.33 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]methanimine;ethane.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]methanimine;ethane
PubChem CID90844285
Molecular FormulaC11H25N
Molecular Weight171.33 g/mol
Exact Mass171.20
IUPAC NameN-[(1Z)-buta-1,3-dienyl]methanimine;ethane
SMILESC=C/C=C\N=C.CC.CC.CC
InChIInChI=1S/C5H7N.3C2H6/c1-3-4-5-6-2;3*1-2/h3-5H,1-2H2;3*1-2H3/b5-4-;;;
InChIKeyWJLDTZDMRRKUMZ-OAWHIZORSA-N
XLogP4.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.33
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]methanimine;ethane?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]methanimine;ethane (CID 90844285) is N-[(1Z)-buta-1,3-dienyl]methanimine;ethane.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]methanimine;ethane?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]methanimine;ethane is C=C/C=C\N=C.CC.CC.CC.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]methanimine;ethane?
The InChIKey is WJLDTZDMRRKUMZ-OAWHIZORSA-N. The full InChI is InChI=1S/C5H7N.3C2H6/c1-3-4-5-6-2;3*1-2/h3-5H,1-2H2;3*1-2H3/b5-4-;;;.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]methanimine;ethane?
N-[(1Z)-buta-1,3-dienyl]methanimine;ethane has a molecular weight of 171.33 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]methanimine;ethane is sourced from PubChem (CID 90844285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).