6,7-bis(ethenyl)-3,3-dimethylazepine;ethane

C16H27N — CID 142022786

IUPAC6,7-bis(ethenyl)-3,3-dimethylazepine;ethane
SMILESC=CC1=C(C=C)N=CC(C)(C)C=C1.CC.CC
InChIInChI=1S/C12H15N.2C2H6/c1-5-10-7-8-12(3,4)9-13-11(10)6-2;2*1-2/h5-9H,1-2H2,3-4H3;2*1-2H3
InChIKeyORYMMZQCWAHIRI-UHFFFAOYSA-N
MW233.40 g/mol
LogP5.33
Rot. Bonds2

About 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane

6,7-bis(ethenyl)-3,3-dimethylazepine;ethane (PubChem CID 142022786) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane.

Molecular Properties

Compound Name6,7-bis(ethenyl)-3,3-dimethylazepine;ethane
PubChem CID142022786
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name6,7-bis(ethenyl)-3,3-dimethylazepine;ethane
SMILESC=CC1=C(C=C)N=CC(C)(C)C=C1.CC.CC
InChIInChI=1S/C12H15N.2C2H6/c1-5-10-7-8-12(3,4)9-13-11(10)6-2;2*1-2/h5-9H,1-2H2,3-4H3;2*1-2H3
InChIKeyORYMMZQCWAHIRI-UHFFFAOYSA-N
XLogP5.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500233.40
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,7,7-trimethyl-2,3-dihydro-[1,4]oxazino[3,2-b]azepine
CID 170582186
6,6-dimethyl-2,3-dihydrofuro[2,3-b]azepine
CID 155204466
3-ethenyl-4,7-dimethyl-7-propylcyclohepta-1,3,5-triene
CID 143372820
3,3-dimethyl-1,5-benzodiazepine
CID 67559989
ethane;4,4,7-trimethylazepine
CID 145323887
1,3,3-trimethyl-6-methylidenecyclohexa-1,4-diene
CID 13425711
(NE)-N-[(6,6-dimethylazepin-2-yl)methylidene]hydroxylamine
CID 142204629
(2Z,5Z)-4,7,7-trimethyl-2-propan-2-yl-4H-azocine
CID 157041994
4,4,9-trimethyl-2-azabicyclo[5.5.0]dodeca-1(7),2,5-triene
CID 163681988
ethane;3-ethenyl-6,6-dimethyl-2-[(Z)-prop-1-enyl]cyclohepta[b]furan
CID 143456699
ethane;2,6,6-trimethyl-1,4-diazepine
CID 142544824
4-ethenyl-7-methylbicyclo[5.1.0]octa-1,3,5-triene
CID 123835072

Frequently Asked Questions

What is the IUPAC name of 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane?
The IUPAC name of 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane (CID 142022786) is 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane.
What is the SMILES notation for 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane?
The canonical SMILES for 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane is C=CC1=C(C=C)N=CC(C)(C)C=C1.CC.CC.
What is the InChIKey of 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane?
The InChIKey is ORYMMZQCWAHIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.2C2H6/c1-5-10-7-8-12(3,4)9-13-11(10)6-2;2*1-2/h5-9H,1-2H2,3-4H3;2*1-2H3.
What are the key properties of 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane?
6,7-bis(ethenyl)-3,3-dimethylazepine;ethane has a molecular weight of 233.40 g/mol, XLogP of 5.33, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-bis(ethenyl)-3,3-dimethylazepine;ethane is sourced from PubChem (CID 142022786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).