N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine

C14H20N2O2 — CID 165410408

IUPACN-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine
SMILESC=C/C=C\C1=C(C)OC(C=C)=C(N=C)CO1.CN
InChIInChI=1S/C13H15NO2.CH5N/c1-5-7-8-13-10(3)16-12(6-2)11(14-4)9-15-13;1-2/h5-8H,1-2,4,9H2,3H3;2H2,1H3/b8-7-;
InChIKeyGHVZNCWSCVIRSC-CFYXSCKTSA-N
MW248.33 g/mol
LogP2.68
Rot. Bonds4

About N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine

N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine (PubChem CID 165410408) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine.

Molecular Properties

Compound NameN-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine
PubChem CID165410408
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine
SMILESC=C/C=C\C1=C(C)OC(C=C)=C(N=C)CO1.CN
InChIInChI=1S/C13H15NO2.CH5N/c1-5-7-8-13-10(3)16-12(6-2)11(14-4)9-15-13;1-2/h5-8H,1-2,4,9H2,3H3;2H2,1H3/b8-7-;
InChIKeyGHVZNCWSCVIRSC-CFYXSCKTSA-N
XLogP2.68
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1Z)-buta-1,3-dienyl]-4-methyl-2,3-dihydrofuran
CID 89192695
CID 165410063
CID 165410063
4-[2,6-bis(ethenyl)-3,5-bis[(Z)-prop-1-enyl]pyran-4-ylidene]-3-[(1Z)-buta-1,3-dienyl]-2,6-dimethyl-5-[(Z)-prop-1-enyl]pyran
CID 167166643
5,6-bis(ethenyl)-3-methylidene-1,4-dioxine
CID 145121795
5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(3E)-hexa-1,3,5-trien-3-yl]-2,4-dihydro-1,3-oxazine
CID 154953386
2,3-bis(ethenyl)-6,7-dihydro-5H-1,4-dioxepine;ethane
CID 168899023
6-ethenyl-5-[(Z)-prop-1-enyl]-3,4-dihydro-2H-pyran
CID 70273510
N-(5-ethenyl-3,6-dihydro-2H-pyran-4-yl)methanimine
CID 169264039
6-ethenyl-5-[(Z)-prop-1-enyl]-4H-1,4-oxazin-3-one
CID 134485479
1-buta-1,3-dienyl-2-methylcycloocta-1,5-diene
CID 173320452
1-[(1Z)-buta-1,3-dienyl]-2-nitrosocyclopentene
CID 126687455
ethane;N-(2-ethenylcyclohepten-1-yl)methanimine
CID 143180659

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine?
The IUPAC name of N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine (CID 165410408) is N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine.
What is the SMILES notation for N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine?
The canonical SMILES for N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine is C=C/C=C\C1=C(C)OC(C=C)=C(N=C)CO1.CN.
What is the InChIKey of N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine?
The InChIKey is GHVZNCWSCVIRSC-CFYXSCKTSA-N. The full InChI is InChI=1S/C13H15NO2.CH5N/c1-5-7-8-13-10(3)16-12(6-2)11(14-4)9-15-13;1-2/h5-8H,1-2,4,9H2,3H3;2H2,1H3/b8-7-;.
What are the key properties of N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine?
N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine has a molecular weight of 248.33 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1Z)-buta-1,3-dienyl]-7-ethenyl-2-methyl-5H-1,4-dioxepin-6-yl]methanimine;methanamine is sourced from PubChem (CID 165410408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).