buta-1,3-diene;ethane;N-ethylpropan-1-imine

C19H47N — CID 143326323

IUPACbuta-1,3-diene;ethane;N-ethylpropan-1-imine
SMILESC=CC=C.CC.CC.CC.CC.CC.CC/C=N/CC
InChIInChI=1S/C5H11N.C4H6.5C2H6/c1-3-5-6-4-2;1-3-4-2;5*1-2/h5H,3-4H2,1-2H3;3-4H,1-2H2;5*1-2H3/b6-5+;;;;;;
InChIKeyBZSDJZCBHITEDK-TXPPQYTASA-N
MW289.59 g/mol
LogP7.98
Rot. Bonds3

About buta-1,3-diene;ethane;N-ethylpropan-1-imine

buta-1,3-diene;ethane;N-ethylpropan-1-imine (PubChem CID 143326323) has the molecular formula C19H47N and a molecular weight of 289.59 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-ethylpropan-1-imine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-ethylpropan-1-imine
PubChem CID143326323
Molecular FormulaC19H47N
Molecular Weight289.59 g/mol
Exact Mass289.37
IUPAC Namebuta-1,3-diene;ethane;N-ethylpropan-1-imine
SMILESC=CC=C.CC.CC.CC.CC.CC.CC/C=N/CC
InChIInChI=1S/C5H11N.C4H6.5C2H6/c1-3-5-6-4-2;1-3-4-2;5*1-2/h5H,3-4H2,1-2H3;3-4H,1-2H2;5*1-2H3/b6-5+;;;;;;
InChIKeyBZSDJZCBHITEDK-TXPPQYTASA-N
XLogP7.98
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.59
LogP ≤ 57.98
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 buta-1,3-diene;ethane;N-ethylpropan-1-imine?
The IUPAC name of buta-1,3-diene;ethane;N-ethylpropan-1-imine (CID 143326323) is buta-1,3-diene;ethane;N-ethylpropan-1-imine.
What is the SMILES notation for buta-1,3-diene;ethane;N-ethylpropan-1-imine?
The canonical SMILES for buta-1,3-diene;ethane;N-ethylpropan-1-imine is C=CC=C.CC.CC.CC.CC.CC.CC/C=N/CC.
What is the InChIKey of buta-1,3-diene;ethane;N-ethylpropan-1-imine?
The InChIKey is BZSDJZCBHITEDK-TXPPQYTASA-N. The full InChI is InChI=1S/C5H11N.C4H6.5C2H6/c1-3-5-6-4-2;1-3-4-2;5*1-2/h5H,3-4H2,1-2H3;3-4H,1-2H2;5*1-2H3/b6-5+;;;;;;.
What are the key properties of buta-1,3-diene;ethane;N-ethylpropan-1-imine?
buta-1,3-diene;ethane;N-ethylpropan-1-imine has a molecular weight of 289.59 g/mol, XLogP of 7.98, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;ethane;N-ethylpropan-1-imine is sourced from PubChem (CID 143326323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).