buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane

C14H29N — CID 143338959

IUPACbuta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane
SMILESC=C/C=N/CC.C=CC=C.CC.CCC
InChIInChI=1S/C5H9N.C4H6.C3H8.C2H6/c1-3-5-6-4-2;1-3-4-2;1-3-2;1-2/h3,5H,1,4H2,2H3;3-4H,1-2H2;3H2,1-2H3;1-2H3/b6-5+;;;
InChIKeySRCFZWYDFMNXQB-FWMLTEASSA-N
MW211.39 g/mol
LogP5.06
Rot. Bonds3

About buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane

buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane (PubChem CID 143338959) has the molecular formula C14H29N and a molecular weight of 211.39 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane
PubChem CID143338959
Molecular FormulaC14H29N
Molecular Weight211.39 g/mol
Exact Mass211.23
IUPAC Namebuta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane
SMILESC=C/C=N/CC.C=CC=C.CC.CCC
InChIInChI=1S/C5H9N.C4H6.C3H8.C2H6/c1-3-5-6-4-2;1-3-4-2;1-3-2;1-2/h3,5H,1,4H2,2H3;3-4H,1-2H2;3H2,1-2H3;1-2H3/b6-5+;;;
InChIKeySRCFZWYDFMNXQB-FWMLTEASSA-N
XLogP5.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500211.39
LogP ≤ 55.06
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

(1E)-N-Methylprop-2-en-1-imine
CID 15361483
2-Aza-2,4,6-heptatriene
CID 59945193
(E)-5-Azahepta-2,4-diene
CID 5463161
(2E,4E,6E,8E,10E)-N-butyldodeca-2,4,6,8,10-pentaen-1-imine
CID 6440149
N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine
CID 49866444
(2E,4E)-N-tert-butylhexa-2,4-dien-1-imine
CID 10034795
(E)-N-propylbut-2-en-1-imine
CID 10866289
sorbaldehyde N-allylimine
CID 129811003
N-ethylbut-2-en-1-imine
CID 138000
(E)-N-methylbut-2-en-1-imine
CID 12475950
N-propylprop-2-en-1-imine
CID 21421897
N-butylprop-2-en-1-imine
CID 21721305

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane?
The IUPAC name of buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane (CID 143338959) is buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane.
What is the SMILES notation for buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane?
The canonical SMILES for buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane is C=C/C=N/CC.C=CC=C.CC.CCC.
What is the InChIKey of buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane?
The InChIKey is SRCFZWYDFMNXQB-FWMLTEASSA-N. The full InChI is InChI=1S/C5H9N.C4H6.C3H8.C2H6/c1-3-5-6-4-2;1-3-4-2;1-3-2;1-2/h3,5H,1,4H2,2H3;3-4H,1-2H2;3H2,1-2H3;1-2H3/b6-5+;;;.
What are the key properties of buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane?
buta-1,3-diene;ethane;N-ethylprop-2-en-1-imine;propane has a molecular weight of 211.39 g/mol, XLogP of 5.06, 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-ethylprop-2-en-1-imine;propane is sourced from PubChem (CID 143338959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).