(5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine

C11H19N — CID 163514435

IUPAC(5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine
SMILESC=C1C/N=C\[C@H](CC)C[C@H](C)C1
InChIInChI=1S/C11H19N/c1-4-11-6-9(2)5-10(3)7-12-8-11/h8-9,11H,3-7H2,1-2H3/b12-8-/t9-,11-/m1/s1
InChIKeyDFMHDANQKQJNEK-AETSXSFXSA-N
MW165.28 g/mol
LogP3.07
Rot. Bonds1

About (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine

(5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine (PubChem CID 163514435) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine.

Molecular Properties

Compound Name(5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine
PubChem CID163514435
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name(5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine
SMILESC=C1C/N=C\[C@H](CC)C[C@H](C)C1
InChIInChI=1S/C11H19N/c1-4-11-6-9(2)5-10(3)7-12-8-11/h8-9,11H,3-7H2,1-2H3/b12-8-/t9-,11-/m1/s1
InChIKeyDFMHDANQKQJNEK-AETSXSFXSA-N
XLogP3.07
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine?
The IUPAC name of (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine (CID 163514435) is (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine.
What is the SMILES notation for (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine?
The canonical SMILES for (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine is C=C1C/N=C\[C@H](CC)C[C@H](C)C1.
What is the InChIKey of (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine?
The InChIKey is DFMHDANQKQJNEK-AETSXSFXSA-N. The full InChI is InChI=1S/C11H19N/c1-4-11-6-9(2)5-10(3)7-12-8-11/h8-9,11H,3-7H2,1-2H3/b12-8-/t9-,11-/m1/s1.
What are the key properties of (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine?
(5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine has a molecular weight of 165.28 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-7-ethyl-5-methyl-3-methylidene-4,5,6,7-tetrahydro-2H-azocine is sourced from PubChem (CID 163514435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).