buta-1,3-diene;ethane;N-methylethanimine

C13H31N — CID 143701286

IUPACbuta-1,3-diene;ethane;N-methylethanimine
SMILESC/C=N/C.C=CC=C.CC.CC.CC
InChIInChI=1S/C4H6.C3H7N.3C2H6/c2*1-3-4-2;3*1-2/h3-4H,1-2H2;3H,1-2H3;3*1-2H3/b;4-3+;;;
InChIKeyDWMSGRXJTRYBTF-COMVAPIWSA-N
MW201.40 g/mol
LogP5.14
Rot. Bonds1

About buta-1,3-diene;ethane;N-methylethanimine

buta-1,3-diene;ethane;N-methylethanimine (PubChem CID 143701286) has the molecular formula C13H31N and a molecular weight of 201.40 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-methylethanimine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-methylethanimine
PubChem CID143701286
Molecular FormulaC13H31N
Molecular Weight201.40 g/mol
Exact Mass201.25
IUPAC Namebuta-1,3-diene;ethane;N-methylethanimine
SMILESC/C=N/C.C=CC=C.CC.CC.CC
InChIInChI=1S/C4H6.C3H7N.3C2H6/c2*1-3-4-2;3*1-2/h3-4H,1-2H2;3H,1-2H3;3*1-2H3/b;4-3+;;;
InChIKeyDWMSGRXJTRYBTF-COMVAPIWSA-N
XLogP5.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500201.40
LogP ≤ 55.14
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

Ethylidene-allylamine
CID 12231233
(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
sorbaldehyde N-allylimine
CID 129811003
N-propylprop-2-en-1-imine
CID 21421897
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
(Z)-N-[2-[[(Z)-but-2-enylidene]amino]ethyl]but-2-en-1-imine
CID 58708867
N-[3-(but-2-enylideneamino)propyl]but-2-en-1-imine
CID 87313312
(2Z,4Z)-N-butylhexa-2,4-dien-1-imine
CID 88956713

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;ethane;N-methylethanimine?
The IUPAC name of buta-1,3-diene;ethane;N-methylethanimine (CID 143701286) is buta-1,3-diene;ethane;N-methylethanimine.
What is the SMILES notation for buta-1,3-diene;ethane;N-methylethanimine?
The canonical SMILES for buta-1,3-diene;ethane;N-methylethanimine is C/C=N/C.C=CC=C.CC.CC.CC.
What is the InChIKey of buta-1,3-diene;ethane;N-methylethanimine?
The InChIKey is DWMSGRXJTRYBTF-COMVAPIWSA-N. The full InChI is InChI=1S/C4H6.C3H7N.3C2H6/c2*1-3-4-2;3*1-2/h3-4H,1-2H2;3H,1-2H3;3*1-2H3/b;4-3+;;;.
What are the key properties of buta-1,3-diene;ethane;N-methylethanimine?
buta-1,3-diene;ethane;N-methylethanimine has a molecular weight of 201.40 g/mol, XLogP of 5.14, 1 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-methylethanimine is sourced from PubChem (CID 143701286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).