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

C17H39N — CID 143326311

IUPACbuta-1,3-diene;ethane;N-ethenylpropan-1-imine
SMILESC=C/N=C/CC.C=CC=C.CC.CC.CC.CC
InChIInChI=1S/C5H9N.C4H6.4C2H6/c1-3-5-6-4-2;1-3-4-2;4*1-2/h4-5H,2-3H2,1H3;3-4H,1-2H2;4*1-2H3/b6-5+;;;;;
InChIKeyPIMRKLBCKVPBFV-UHRCPJNSSA-N
MW257.51 g/mol
LogP7.07
Rot. Bonds3

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

buta-1,3-diene;ethane;N-ethenylpropan-1-imine (PubChem CID 143326311) has the molecular formula C17H39N and a molecular weight of 257.51 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-ethenylpropan-1-imine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-ethenylpropan-1-imine
PubChem CID143326311
Molecular FormulaC17H39N
Molecular Weight257.51 g/mol
Exact Mass257.31
IUPAC Namebuta-1,3-diene;ethane;N-ethenylpropan-1-imine
SMILESC=C/N=C/CC.C=CC=C.CC.CC.CC.CC
InChIInChI=1S/C5H9N.C4H6.4C2H6/c1-3-5-6-4-2;1-3-4-2;4*1-2/h4-5H,2-3H2,1H3;3-4H,1-2H2;4*1-2H3/b6-5+;;;;;
InChIKeyPIMRKLBCKVPBFV-UHRCPJNSSA-N
XLogP7.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.51
LogP ≤ 57.07
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

buta-1,3-diene;ethane;N-ethylpropan-1-imine
CID 143326323
buta-1,3-diene;ethane;N-ethenylethanimine
CID 142052316
ethane;N-ethenylethanimine;propane
CID 143338829
ethane;N-ethenylethanimine;propanal
CID 143779981
ethane;N-[(Z)-prop-1-enyl]propan-1-imine;vanadium
CID 143659410
ethane;ethene;N-ethenylprop-2-en-1-imine
CID 145208086
(Z)-1-(propylideneamino)prop-1-en-2-amine
CID 144543609
buta-1,3-diene;but-1-ene;prop-1-ene
CID 161064943
ethane;(2Z)-N-ethenylpenta-2,4-dien-1-imine
CID 142114329
but-1-ene;ethane;(3Z)-hexa-1,3,5-triene
CID 144520758
ethane;(Z)-N-ethenyl-2-propan-2-ylpent-2-en-1-imine
CID 144970666
(Z)-N-(methylideneamino)propan-1-imine
CID 123803928

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-ethenylpropan-1-imine?
The IUPAC name of buta-1,3-diene;ethane;N-ethenylpropan-1-imine (CID 143326311) is buta-1,3-diene;ethane;N-ethenylpropan-1-imine.
What is the SMILES notation for buta-1,3-diene;ethane;N-ethenylpropan-1-imine?
The canonical SMILES for buta-1,3-diene;ethane;N-ethenylpropan-1-imine is C=C/N=C/CC.C=CC=C.CC.CC.CC.CC.
What is the InChIKey of buta-1,3-diene;ethane;N-ethenylpropan-1-imine?
The InChIKey is PIMRKLBCKVPBFV-UHRCPJNSSA-N. The full InChI is InChI=1S/C5H9N.C4H6.4C2H6/c1-3-5-6-4-2;1-3-4-2;4*1-2/h4-5H,2-3H2,1H3;3-4H,1-2H2;4*1-2H3/b6-5+;;;;;.
What are the key properties of buta-1,3-diene;ethane;N-ethenylpropan-1-imine?
buta-1,3-diene;ethane;N-ethenylpropan-1-imine has a molecular weight of 257.51 g/mol, XLogP of 7.07, 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-ethenylpropan-1-imine is sourced from PubChem (CID 143326311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).