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

C12H27N — CID 142167674

IUPACbuta-1,3-diene;ethane;N-methylpropan-1-imine
SMILESC=CC=C.CC.CC.CC/C=N/C
InChIInChI=1S/C4H9N.C4H6.2C2H6/c1-3-4-5-2;1-3-4-2;2*1-2/h4H,3H2,1-2H3;3-4H,1-2H2;2*1-2H3/b5-4+;;;
InChIKeyUWNMXEVQZAFJRW-WVFFXBQBSA-N
MW185.35 g/mol
LogP4.51
Rot. Bonds2

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

buta-1,3-diene;ethane;N-methylpropan-1-imine (PubChem CID 142167674) has the molecular formula C12H27N and a molecular weight of 185.35 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-methylpropan-1-imine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-methylpropan-1-imine
PubChem CID142167674
Molecular FormulaC12H27N
Molecular Weight185.35 g/mol
Exact Mass185.21
IUPAC Namebuta-1,3-diene;ethane;N-methylpropan-1-imine
SMILESC=CC=C.CC.CC.CC/C=N/C
InChIInChI=1S/C4H9N.C4H6.2C2H6/c1-3-4-5-2;1-3-4-2;2*1-2/h4H,3H2,1-2H3;3-4H,1-2H2;2*1-2H3/b5-4+;;;
InChIKeyUWNMXEVQZAFJRW-WVFFXBQBSA-N
XLogP4.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.35
LogP ≤ 54.51
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

2-Propen-1-amine, N-propylidene-
CID 12231234
N-prop-2-enylbutan-1-imine
CID 12231235
N-methylethanimine;prop-1-ene
CID 53782895
N-methylhepta-2,4,6-trien-1-imine
CID 54148857
N-methylprop-2-en-1-imine;penta-1,3-diene
CID 54302890
N-but-2-enylbutan-1-imine
CID 85926600
(2Z,4Z)-N-butylhexa-2,4-dien-1-imine
CID 88956713
N-[(1Z)-penta-1,3,4-trienyl]propan-1-imine
CID 89125137
N-but-3-enylbutan-1-imine
CID 89211751
N-[(1Z)-buta-1,3-dienyl]propan-1-imine
CID 89231068
N-[(1Z)-buta-1,3-dienyl]butan-1-imine
CID 89371314
(2Z,4Z)-N-ethylhexa-2,4-dien-1-imine
CID 89770833

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-methylpropan-1-imine?
The IUPAC name of buta-1,3-diene;ethane;N-methylpropan-1-imine (CID 142167674) is buta-1,3-diene;ethane;N-methylpropan-1-imine.
What is the SMILES notation for buta-1,3-diene;ethane;N-methylpropan-1-imine?
The canonical SMILES for buta-1,3-diene;ethane;N-methylpropan-1-imine is C=CC=C.CC.CC.CC/C=N/C.
What is the InChIKey of buta-1,3-diene;ethane;N-methylpropan-1-imine?
The InChIKey is UWNMXEVQZAFJRW-WVFFXBQBSA-N. The full InChI is InChI=1S/C4H9N.C4H6.2C2H6/c1-3-4-5-2;1-3-4-2;2*1-2/h4H,3H2,1-2H3;3-4H,1-2H2;2*1-2H3/b5-4+;;;.
What are the key properties of buta-1,3-diene;ethane;N-methylpropan-1-imine?
buta-1,3-diene;ethane;N-methylpropan-1-imine has a molecular weight of 185.35 g/mol, XLogP of 4.51, 2 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-methylpropan-1-imine is sourced from PubChem (CID 142167674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).