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

C11H25N — CID 143431642

IUPACbuta-1,3-diene;ethane;N-methylethanimine
SMILESC/C=N/C.C=CC=C.CC.CC
InChIInChI=1S/C4H6.C3H7N.2C2H6/c2*1-3-4-2;2*1-2/h3-4H,1-2H2;3H,1-2H3;2*1-2H3/b;4-3+;;
InChIKeyBEEZZRQMKHIQCM-NXZCPFRHSA-N
MW171.33 g/mol
LogP4.12
Rot. Bonds1

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

buta-1,3-diene;ethane;N-methylethanimine (PubChem CID 143431642) has the molecular formula C11H25N and a molecular weight of 171.33 g/mol. Its IUPAC name is buta-1,3-diene;ethane;N-methylethanimine.

Molecular Properties

Compound Namebuta-1,3-diene;ethane;N-methylethanimine
PubChem CID143431642
Molecular FormulaC11H25N
Molecular Weight171.33 g/mol
Exact Mass171.20
IUPAC Namebuta-1,3-diene;ethane;N-methylethanimine
SMILESC/C=N/C.C=CC=C.CC.CC
InChIInChI=1S/C4H6.C3H7N.2C2H6/c2*1-3-4-2;2*1-2/h3-4H,1-2H2;3H,1-2H3;2*1-2H3/b;4-3+;;
InChIKeyBEEZZRQMKHIQCM-NXZCPFRHSA-N
XLogP4.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.33
LogP ≤ 54.12
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-ethenylethanimine
CID 142052316
buta-1,3-diene;ethane;methane;prop-1-ene
CID 142056054
buta-1,3-diene;sulfanide
CID 19865721
ethane;tetrakis(prop-1-ene)
CID 90918926
ethane;bis(prop-1-ene)
CID 91426438
buta-1,3-diene
CID 7845
acetaldehyde;methanamine;pentakis(N-methylethanimine)
CID 158823284
buta-1,3-diene;but-2-ene;methane
CID 161269069
acetaldehyde;buta-1,3-diene
CID 157419668
ethane;N'-methyl-N-prop-2-enylidenemethanimidamide
CID 143794244
buta-1,3-diene;nitrous acid;prop-1-ene
CID 174689525
ethane;methane;bis(prop-1-ene)
CID 159459488

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 143431642) 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.
What is the InChIKey of buta-1,3-diene;ethane;N-methylethanimine?
The InChIKey is BEEZZRQMKHIQCM-NXZCPFRHSA-N. The full InChI is InChI=1S/C4H6.C3H7N.2C2H6/c2*1-3-4-2;2*1-2/h3-4H,1-2H2;3H,1-2H3;2*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 171.33 g/mol, XLogP of 4.12, 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 143431642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).