1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine

C12H18N2 — CID 91472922

IUPAC1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine
SMILESC=CN1C=CCCC(C)=C1/C(C)=N/C
InChIInChI=1S/C12H18N2/c1-5-14-9-7-6-8-10(2)12(14)11(3)13-4/h5,7,9H,1,6,8H2,2-4H3/b13-11+
InChIKeySFWMEDSVIJMXTI-ACCUITESSA-N
MW190.29 g/mol
LogP3.10
Rot. Bonds2

About 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine

1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine (PubChem CID 91472922) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine.

Molecular Properties

Compound Name1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine
PubChem CID91472922
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine
SMILESC=CN1C=CCCC(C)=C1/C(C)=N/C
InChIInChI=1S/C12H18N2/c1-5-14-9-7-6-8-10(2)12(14)11(3)13-4/h5,7,9H,1,6,8H2,2-4H3/b13-11+
InChIKeySFWMEDSVIJMXTI-ACCUITESSA-N
XLogP3.10
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine?
The IUPAC name of 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine (CID 91472922) is 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine.
What is the SMILES notation for 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine?
The canonical SMILES for 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine is C=CN1C=CCCC(C)=C1/C(C)=N/C.
What is the InChIKey of 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine?
The InChIKey is SFWMEDSVIJMXTI-ACCUITESSA-N. The full InChI is InChI=1S/C12H18N2/c1-5-14-9-7-6-8-10(2)12(14)11(3)13-4/h5,7,9H,1,6,8H2,2-4H3/b13-11+.
What are the key properties of 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine?
1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine has a molecular weight of 190.29 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenyl-3-methyl-4,5-dihydroazepin-2-yl)-N-methylethanimine is sourced from PubChem (CID 91472922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).