3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene

C17H29N — CID 149480783

IUPAC3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene
SMILESC=C1C2CCCC(C2)N=C(C(C)CC)C1(C)CC
InChIInChI=1S/C17H29N/c1-6-12(3)16-17(5,7-2)13(4)14-9-8-10-15(11-14)18-16/h12,14-15H,4,6-11H2,1-3,5H3
InChIKeyZDEZGZDLNQIHJU-UHFFFAOYSA-N
MW247.43 g/mol
LogP5.02
Rot. Bonds3

About 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene

3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene (PubChem CID 149480783) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene.

Molecular Properties

Compound Name3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene
PubChem CID149480783
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC Name3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene
SMILESC=C1C2CCCC(C2)N=C(C(C)CC)C1(C)CC
InChIInChI=1S/C17H29N/c1-6-12(3)16-17(5,7-2)13(4)14-9-8-10-15(11-14)18-16/h12,14-15H,4,6-11H2,1-3,5H3
InChIKeyZDEZGZDLNQIHJU-UHFFFAOYSA-N
XLogP5.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500247.43
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene?
The IUPAC name of 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene (CID 149480783) is 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene.
What is the SMILES notation for 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene?
The canonical SMILES for 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene is C=C1C2CCCC(C2)N=C(C(C)CC)C1(C)CC.
What is the InChIKey of 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene?
The InChIKey is ZDEZGZDLNQIHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-6-12(3)16-17(5,7-2)13(4)14-9-8-10-15(11-14)18-16/h12,14-15H,4,6-11H2,1-3,5H3.
What are the key properties of 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene?
3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene has a molecular weight of 247.43 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-ethyl-4-methyl-5-methylidene-2-azabicyclo[4.3.1]dec-2-ene is sourced from PubChem (CID 149480783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).