[7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine

C12H16N2 — CID 126612267

IUPAC[7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine
SMILES[H]/N=C/C1=C(C)CCN=C(/C=C/C=C)C1
InChIInChI=1S/C12H16N2/c1-3-4-5-12-8-11(9-13)10(2)6-7-14-12/h3-5,9,13H,1,6-8H2,2H3/b5-4+,13-9+
InChIKeyOFIAYVORYRHPJO-CCKNLQGCSA-N
MW188.27 g/mol
LogP2.93
Rot. Bonds3

About [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine

[7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine (PubChem CID 126612267) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine.

Molecular Properties

Compound Name[7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine
PubChem CID126612267
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name[7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine
SMILES[H]/N=C/C1=C(C)CCN=C(/C=C/C=C)C1
InChIInChI=1S/C12H16N2/c1-3-4-5-12-8-11(9-13)10(2)6-7-14-12/h3-5,9,13H,1,6-8H2,2H3/b5-4+,13-9+
InChIKeyOFIAYVORYRHPJO-CCKNLQGCSA-N
XLogP2.93
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine?
The IUPAC name of [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine (CID 126612267) is [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine.
What is the SMILES notation for [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine?
The canonical SMILES for [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine is [H]/N=C/C1=C(C)CCN=C(/C=C/C=C)C1.
What is the InChIKey of [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine?
The InChIKey is OFIAYVORYRHPJO-CCKNLQGCSA-N. The full InChI is InChI=1S/C12H16N2/c1-3-4-5-12-8-11(9-13)10(2)6-7-14-12/h3-5,9,13H,1,6-8H2,2H3/b5-4+,13-9+.
What are the key properties of [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine?
[7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine has a molecular weight of 188.27 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(1E)-buta-1,3-dienyl]-4-methyl-3,6-dihydro-2H-azepin-5-yl]methanimine is sourced from PubChem (CID 126612267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).