N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine

C10H14BrN — CID 166734867

IUPACN-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine
SMILESC=C/C(Br)=C\N=C(/C)C1CCC1
InChIInChI=1S/C10H14BrN/c1-3-10(11)7-12-8(2)9-5-4-6-9/h3,7,9H,1,4-6H2,2H3/b10-7+,12-8+
InChIKeyPEVSUPXXWMDJMB-SMTGYRLFSA-N
MW228.13 g/mol
LogP3.67
Rot. Bonds3

About N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine

N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine (PubChem CID 166734867) has the molecular formula C10H14BrN and a molecular weight of 228.13 g/mol. Its IUPAC name is N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine.

Molecular Properties

Compound NameN-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine
PubChem CID166734867
Molecular FormulaC10H14BrN
Molecular Weight228.13 g/mol
Exact Mass227.03
IUPAC NameN-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine
SMILESC=C/C(Br)=C\N=C(/C)C1CCC1
InChIInChI=1S/C10H14BrN/c1-3-10(11)7-12-8(2)9-5-4-6-9/h3,7,9H,1,4-6H2,2H3/b10-7+,12-8+
InChIKeyPEVSUPXXWMDJMB-SMTGYRLFSA-N
XLogP3.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.13
LogP ≤ 53.67
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-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine?
The IUPAC name of N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine (CID 166734867) is N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine.
What is the SMILES notation for N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine?
The canonical SMILES for N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine is C=C/C(Br)=C\N=C(/C)C1CCC1.
What is the InChIKey of N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine?
The InChIKey is PEVSUPXXWMDJMB-SMTGYRLFSA-N. The full InChI is InChI=1S/C10H14BrN/c1-3-10(11)7-12-8(2)9-5-4-6-9/h3,7,9H,1,4-6H2,2H3/b10-7+,12-8+.
What are the key properties of N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine?
N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine has a molecular weight of 228.13 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-bromobuta-1,3-dienyl]-1-cyclobutylethanimine is sourced from PubChem (CID 166734867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).