N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine

C17H26N2 — CID 139316458

IUPACN-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine
SMILESC=CC1=C(/N=C(\C)C(C)C)CC(C(=C)C)=CN(C)C1
InChIInChI=1S/C17H26N2/c1-8-15-10-19(7)11-16(13(4)5)9-17(15)18-14(6)12(2)3/h8,11-12H,1,4,9-10H2,2-3,5-7H3/b18-14+
InChIKeyPROXTAUJSBSLRH-NBVRZTHBSA-N
MW258.41 g/mol
LogP4.34
Rot. Bonds4

About N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine

N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine (PubChem CID 139316458) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine.

Molecular Properties

Compound NameN-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine
PubChem CID139316458
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC NameN-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine
SMILESC=CC1=C(/N=C(\C)C(C)C)CC(C(=C)C)=CN(C)C1
InChIInChI=1S/C17H26N2/c1-8-15-10-19(7)11-16(13(4)5)9-17(15)18-14(6)12(2)3/h8,11-12H,1,4,9-10H2,2-3,5-7H3/b18-14+
InChIKeyPROXTAUJSBSLRH-NBVRZTHBSA-N
XLogP4.34
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 54.34
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 N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine?
The IUPAC name of N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine (CID 139316458) is N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine.
What is the SMILES notation for N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine?
The canonical SMILES for N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine is C=CC1=C(/N=C(\C)C(C)C)CC(C(=C)C)=CN(C)C1.
What is the InChIKey of N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine?
The InChIKey is PROXTAUJSBSLRH-NBVRZTHBSA-N. The full InChI is InChI=1S/C17H26N2/c1-8-15-10-19(7)11-16(13(4)5)9-17(15)18-14(6)12(2)3/h8,11-12H,1,4,9-10H2,2-3,5-7H3/b18-14+.
What are the key properties of N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine?
N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine has a molecular weight of 258.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethenyl-1-methyl-6-prop-1-en-2-yl-2,5-dihydroazepin-4-yl)-3-methylbutan-2-imine is sourced from PubChem (CID 139316458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).