buta-1,3-diene;ethane;N-prop-2-enylethanimine

C13H27N — CID 143372803

IUPACbuta-1,3-diene;ethane;N-prop-2-enylethanimine
SMILESC=CC/N=C/C.C=CC=C.CC.CC
InChIInChI=1S/C5H9N.C4H6.2C2H6/c1-3-5-6-4-2;1-3-4-2;2*1-2/h3-4H,1,5H2,2H3;3-4H,1-2H2;2*1-2H3/b6-4+;;;
InChIKeyCOIBROLQKSIQBA-VFKQLSEOSA-N
MW197.37 g/mol
LogP4.67
Rot. Bonds3

About buta-1,3-diene;ethane;N-prop-2-enylethanimine

buta-1,3-diene;ethane;N-prop-2-enylethanimine (PubChem CID 143372803) has the molecular formula C13H27N and a molecular weight of 197.37 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-prop-2-enylethanimine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-prop-2-enylethanimine
PubChem CID143372803
Molecular FormulaC13H27N
Molecular Weight197.37 g/mol
Exact Mass197.21
IUPAC Namebuta-1,3-diene;ethane;N-prop-2-enylethanimine
SMILESC=CC/N=C/C.C=CC=C.CC.CC
InChIInChI=1S/C5H9N.C4H6.2C2H6/c1-3-5-6-4-2;1-3-4-2;2*1-2/h3-4H,1,5H2,2H3;3-4H,1-2H2;2*1-2H3/b6-4+;;;
InChIKeyCOIBROLQKSIQBA-VFKQLSEOSA-N
XLogP4.67
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.37
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-Propen-1-amine, N-propylidene-
CID 12231234
Ethylidene-allylamine
CID 12231233
sorbaldehyde N-allylimine
CID 129811003
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
ethane;2H-pyrrole
CID 54316325
N-but-2-enylbutan-1-imine
CID 85926600
Ethylidene-bis(prop-2-enyl)azanium
CID 87214862
(2Z,4Z)-N-butylhexa-2,4-dien-1-imine
CID 88956713
(E)-N-[(E)-but-2-enyl]but-2-en-1-imine
CID 89368786

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-prop-2-enylethanimine?
The IUPAC name of buta-1,3-diene;ethane;N-prop-2-enylethanimine (CID 143372803) is buta-1,3-diene;ethane;N-prop-2-enylethanimine.
What is the SMILES notation for buta-1,3-diene;ethane;N-prop-2-enylethanimine?
The canonical SMILES for buta-1,3-diene;ethane;N-prop-2-enylethanimine is C=CC/N=C/C.C=CC=C.CC.CC.
What is the InChIKey of buta-1,3-diene;ethane;N-prop-2-enylethanimine?
The InChIKey is COIBROLQKSIQBA-VFKQLSEOSA-N. The full InChI is InChI=1S/C5H9N.C4H6.2C2H6/c1-3-5-6-4-2;1-3-4-2;2*1-2/h3-4H,1,5H2,2H3;3-4H,1-2H2;2*1-2H3/b6-4+;;;.
What are the key properties of buta-1,3-diene;ethane;N-prop-2-enylethanimine?
buta-1,3-diene;ethane;N-prop-2-enylethanimine has a molecular weight of 197.37 g/mol, XLogP of 4.67, 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-prop-2-enylethanimine is sourced from PubChem (CID 143372803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).