3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine

C14H23N — CID 123199977

IUPAC3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC=CC1C(C=CC)N=CC(C)C(C)C1C
InChIInChI=1S/C14H23N/c1-6-8-14-13(7-2)12(5)11(4)10(3)9-15-14/h6-14H,2H2,1,3-5H3
InChIKeyYWXFVWLMMNRUFZ-UHFFFAOYSA-N
MW205.34 g/mol
LogP3.73
Rot. Bonds2

About 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine

3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 123199977) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID123199977
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine
SMILESC=CC1C(C=CC)N=CC(C)C(C)C1C
InChIInChI=1S/C14H23N/c1-6-8-14-13(7-2)12(5)11(4)10(3)9-15-14/h6-14H,2H2,1,3-5H3
InChIKeyYWXFVWLMMNRUFZ-UHFFFAOYSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Azabicyclo[3.2.1]octa-2,6-diene
CID 12471325
(1S,4S,5R)-4,7-ditert-butyl-2-azabicyclo[3.2.0]hepta-2,6-diene
CID 12014503
But-2-enylidene-[1-methyl-1-(4-methyl-cyclohex-3-enyl)-ethyl]-amine
CID 5370279
N-cyclohexyl-1-(4,6-dimethylcyclohex-3-en-1-yl)methanimine
CID 23391680
2-Cyclopentyl-2,5-dihydropyridine
CID 53805936
2-Cycloheptyl-2,5-dihydropyridine
CID 54266406
2-Cyclohexyl-2,5-dihydropyridine
CID 54370120
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898
2-Cyclooctyl-2,5-dihydropyridine
CID 54424070
2,11-Di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene
CID 56981493
2-Cyclohexyl-11-pentyl-1-azacyclododeca-4,8,12-triene
CID 56991544
4a,6a,10a,11-tetrahydro-4H-benzo[c][1]benzazepine
CID 57078566

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine (CID 123199977) is 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine is C=CC1C(C=CC)N=CC(C)C(C)C1C.
What is the InChIKey of 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is YWXFVWLMMNRUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-6-8-14-13(7-2)12(5)11(4)10(3)9-15-14/h6-14H,2H2,1,3-5H3.
What are the key properties of 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine?
3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 205.34 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-4,5,6-trimethyl-2-prop-1-enyl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 123199977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).