N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine

C11H16N2 — CID 139385918

IUPACN-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine
SMILESC=C/C(C)=N/C(=C/N=C/C)C(=C)C
InChIInChI=1S/C11H16N2/c1-6-10(5)13-11(9(3)4)8-12-7-2/h6-8H,1,3H2,2,4-5H3/b11-8+,12-7+,13-10+
InChIKeyXVSGHUQLEVWJTG-MTYFOECISA-N
MW176.26 g/mol
LogP3.14
Rot. Bonds4

About N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine

N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine (PubChem CID 139385918) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine.

Molecular Properties

Compound NameN-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine
PubChem CID139385918
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC NameN-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine
SMILESC=C/C(C)=N/C(=C/N=C/C)C(=C)C
InChIInChI=1S/C11H16N2/c1-6-10(5)13-11(9(3)4)8-12-7-2/h6-8H,1,3H2,2,4-5H3/b11-8+,12-7+,13-10+
InChIKeyXVSGHUQLEVWJTG-MTYFOECISA-N
XLogP3.14
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine?
The IUPAC name of N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine (CID 139385918) is N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine.
What is the SMILES notation for N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine?
The canonical SMILES for N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine is C=C/C(C)=N/C(=C/N=C/C)C(=C)C.
What is the InChIKey of N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine?
The InChIKey is XVSGHUQLEVWJTG-MTYFOECISA-N. The full InChI is InChI=1S/C11H16N2/c1-6-10(5)13-11(9(3)4)8-12-7-2/h6-8H,1,3H2,2,4-5H3/b11-8+,12-7+,13-10+.
What are the key properties of N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine?
N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine has a molecular weight of 176.26 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-1-(ethylideneamino)-3-methylbuta-1,3-dien-2-yl]but-3-en-2-imine is sourced from PubChem (CID 139385918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).