N-buta-1,3-dienylethanimine

C6H9N — CID 72511756

IUPACN-buta-1,3-dienylethanimine
SMILESC=CC=C/N=C/C
InChIInChI=1S/C6H9N/c1-3-5-6-7-4-2/h3-6H,1H2,2H3/b6-5?,7-4+
InChIKeyJVJMCIOGNAMETD-YYOJXJPWSA-N
MW95.14 g/mol
LogP1.78
Rot. Bonds2

About N-buta-1,3-dienylethanimine

N-buta-1,3-dienylethanimine (PubChem CID 72511756) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is N-buta-1,3-dienylethanimine.

Molecular Properties

Compound NameN-buta-1,3-dienylethanimine
PubChem CID72511756
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC NameN-buta-1,3-dienylethanimine
SMILESC=CC=C/N=C/C
InChIInChI=1S/C6H9N/c1-3-5-6-7-4-2/h3-6H,1H2,2H3/b6-5?,7-4+
InChIKeyJVJMCIOGNAMETD-YYOJXJPWSA-N
XLogP1.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.78
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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Related Compounds

methanaminium, N-[(2E)-3-(dimethylamino)-2-propenylidene]-N-methyl-
CID 638326
1-(Prop-1-en-1-yl)-1,2-dihydropyrazine
CID 71361020
[1,4]Diazocine
CID 19434758
(1E)-N-(Prop-1-en-1-yl)propan-1-imine
CID 54113889
1-Azacyclohepta-2,4,5,7-tetraene
CID 71367422
N-methyl-N'-methylideneprop-2-ene-1,3-diimine
CID 91606293
N-[(1E,3E)-2,4-difluorobuta-1,3-dienyl]propan-1-imine
CID 122647091
N-[(1Z,3E)-4-fluorobuta-1,3-dienyl]ethanimine
CID 122647093
N-[(1E)-2-fluorobuta-1,3-dienyl]ethanimine
CID 123868124
N-[(1Z)-buta-1,3-dienyl]ethanimidoyl fluoride
CID 156479491
N-[(1E)-1-fluorobuta-1,3-dienyl]ethanimine
CID 164085594
N-[(1E,3Z)-2-fluoropenta-1,3-dienyl]ethanimine
CID 166865285

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dienylethanimine?
The IUPAC name of N-buta-1,3-dienylethanimine (CID 72511756) is N-buta-1,3-dienylethanimine.
What is the SMILES notation for N-buta-1,3-dienylethanimine?
The canonical SMILES for N-buta-1,3-dienylethanimine is C=CC=C/N=C/C.
What is the InChIKey of N-buta-1,3-dienylethanimine?
The InChIKey is JVJMCIOGNAMETD-YYOJXJPWSA-N. The full InChI is InChI=1S/C6H9N/c1-3-5-6-7-4-2/h3-6H,1H2,2H3/b6-5?,7-4+.
What are the key properties of N-buta-1,3-dienylethanimine?
N-buta-1,3-dienylethanimine has a molecular weight of 95.14 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dienylethanimine is sourced from PubChem (CID 72511756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).